Crystallography Open Database

Information card for entry 4502848

Preview

Coordinates	4502848.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2:1 Cholesterol:Butanol solvate
Formula	C58 H102 O3
Calculated formula	C58 H102 O3
Title of publication	Tracking the Structural Changes in a Series of Cholesterol Solvates
Authors of publication	Galloway, Rhona J.; Raza, Syed A.; Young, Robert D.; Oswald, Iain D. H.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	1
Pages of publication	231
a	15.0634 ± 0.0009 Å
b	6.0931 ± 0.0004 Å
c	29.1765 ± 0.0018 Å
α	90°
β	96.583 ± 0.003°
γ	90°
Cell volume	2660.2 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0894
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1611
Weighted residual factors for all reflections included in the refinement	0.1829
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179559 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/28.	4502848.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502848.cif
37765	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4502847, 4502848, 4502849, 4502850, 4502851, 4502852, 4502853 via cif-deposit CGI script.	4502848.cif