{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,5]],"date-time":"2026-10-05T22:38:27Z","timestamp":1791239907220,"version":"4.1.0"},"reference-count":0,"publisher":"International Union of Crystallography (IUCr)","issue":"4","license":[{"start":{"date-parts":[[2006,7,12]],"date-time":"2006-07-12T00:00:00Z","timestamp":1152662400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/2.0\/uk\/legalcode"},{"start":{"date-parts":[[2006,7,12]],"date-time":"2006-07-12T00:00:00Z","timestamp":1152662400000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/2.0\/uk\/legalcode"}],"content-domain":{"domain":["iucr.org","wiley.com","iucrj.org"],"crossmark-restriction":true},"short-container-title":["Acta Crystallogr B Struct Sci","Acta Cryst B","Acta Cryst Sect B","Acta Crystallogr B","Acta Crystallogr Sect B","Acta Crystallogr Sect B Struct Sci"],"accepted":{"date-parts":[[2006,4,27]]},"published-print":{"date-parts":[[2006,8,1]]},"abstract":"<jats:p>The crystal structure of phase II of tertiary\u00a0butyl\u00a0alcohol (2-methyl-2-propanol, C<jats:sub>4<\/jats:sub>H<jats:sub>10<\/jats:sub>O) has been solved using a combination of single-crystal X-ray diffraction techniques and <jats:italic>ab initio<\/jats:italic> density functional calculations. This trigonal <jats:italic>P<\/jats:italic>\\overline 3 phase, which is stable at both low temperature and high pressure, and the triclinic\u00a0<jats:italic>P<\/jats:italic>\\overline 1 phase (phase IV) have very similar enthalpies, the calculations revealing only a 3.859\u2005kJ\u2005mol<jats:sup>\u22121<\/jats:sup> enthalpy difference at ambient pressure, despite the substantial change of the intermolecular bonding motif from helical catemer to hexamer with an increase in pressure or reduction in temperature. The hexamers in the trigonal phase adopt a chair conformation. There are two unique hexamers: at low temperature these are centred at (0, 0, 1\\over2) and (2\\over3,\u00a01\\over3, 0.961\u2005(13)), and at high pressure the centres are (0, 0, 1\\over2) and (2\\over3,\u00a01\\over3,\u00a00.958\u2005(14)). A slight flattening of the hexamers is observed at high pressure and the calculations confirm that phase II becomes more stable relative to phase IV on pressure increase.<\/jats:p>","DOI":"10.1107\/s0108768106015424","type":"journal-article","created":{"date-parts":[[2006,7,13]],"date-time":"2006-07-13T13:20:29Z","timestamp":1152796829000},"page":"599-605","update-policy":"https:\/\/doi.org\/10.1107\/cm_01","source":"Crossref","is-referenced-by-count":46,"title":["Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C<sub>4<\/sub>H<sub>10<\/sub>O)"],"prefix":"10.1107","volume":"62","author":[{"given":"Pamela A.","family":"McGregor","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"David R.","family":"Allan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Simon","family":"Parsons","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Stewart J.","family":"Clark","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"329","published-online":{"date-parts":[[2006,7,12]]},"container-title":["Acta Crystallographica Section B Structural Science"],"original-title":[],"link":[{"URL":"http:\/\/journals.iucr.org\/b\/issues\/2006\/04\/00\/ws5038\/ws5038.pdf","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/journals.iucr.org\/b\/issues\/2006\/04\/00\/ws5038\/ws5038.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,1,11]],"date-time":"2025-01-11T14:15:07Z","timestamp":1736604907000},"score":1,"resource":{"primary":{"URL":"https:\/\/journals.iucr.org\/paper?S0108768106015424"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2006,7,12]]},"references-count":0,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2006,8]]}},"alternative-id":["S0108768106015424"],"URL":"https:\/\/doi.org\/10.1107\/s0108768106015424","relation":{"is-supplemented-by":[{"id-type":"doi","id":"10.1107\/S0108768106015424\/ws5038sup1.cif","asserted-by":"subject"},{"id-type":"doi","id":"10.1107\/S0108768106015424\/ws5038Isup2.fcf","asserted-by":"subject"},{"id-type":"doi","id":"10.1107\/S0108768106015424\/ws5038thuoh1sup3.fcf","asserted-by":"subject"}]},"ISSN":["0108-7681"],"issn-type":[{"value":"0108-7681","type":"print"}],"subject":[],"published":{"date-parts":[[2006,7,12]]},"assertion":[{"value":"Acta Crystallographica Section B: Structural Science","order":0,"name":"journal","label":"Publication","explanation":{"URL":"http:\/\/journals.iucr.org\/b"},"group":{"name":"general","label":"General"}},{"value":"research papers","order":1,"name":"content_type","label":"Content type","explanation":{"URL":"https:\/\/journals.iucr.org\/b\/services\/notesforauthors.html"},"group":{"name":"general","label":"General"}},{"value":"Available","URL":"http:\/\/scripts.iucr.org\/cgi-bin\/citedin?ws5038","order":2,"name":"article_metrics","label":"Article metrics","group":{"name":"general","label":"General"}},{"value":"Yes","order":0,"name":"peer_reviewed","label":"Peer reviewed","group":{"name":"peer_review","label":"Peer review"}},{"value":"Single blind","order":1,"name":"review_process","label":"Review process","group":{"name":"peer_review","label":"Peer review"}},{"value":"27 October 2005","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication history"}},{"value":"27 April 2006","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication history"}},{"value":"12 July 2006","order":2,"name":"published_online","label":"Published online","group":{"name":"publication_history","label":"Publication history"}},{"value":"This article has supporting information","name":"supplementary_materials","label":"Supplementary materials","explanation":{"URL":"http:\/\/scripts.iucr.org\/cgi-bin\/sendsup?ws5038"}},{"value":"\u00a9 2006 International Union of Crystallography","order":0,"name":"copyright","label":"Copyright","explanation":{"URL":"http:\/\/journals.iucr.org\/services\/copyrightpolicy.html"},"group":{"name":"copyright_and_licensing","label":"Copyright and licencing"}}]}}