Crystallography Open Database

Information card for entry 2100567

Preview

Coordinates	2100567.cif
Original IUCr paper	HTML

Structure parameters

Formula	C4 H10 O
Calculated formula	C72 H180 O18
SMILES	CC(O)(C)C
Title of publication	Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C4H10O)
Authors of publication	P. A. McGregor; D. R. Allan; S. Parsons; S. J. Clark
Journal of publication	Acta Crystallographica, Section B
Year of publication	2006
Journal volume	62
Journal issue	4
Pages of publication	599 - 605
a	17.4389 Å
b	17.4389 Å
c	8.021 Å
α	90°
β	90°
γ	120°
Cell volume	2112.5 Å³
Number of distinct elements	3
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2100567.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	2100567.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2100567.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2100567.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2100567.cif
321	2008-03-30	Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr.	2100567.cif
156	2008-02-24	Depositing the processed CIF files from the Acta-Cryst-B-2006/ issues 3-6.	2100567.cif