Crystallography Open Database

Information card for entry 4502853

Preview

Coordinates	4502853.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1:1 Cholesterol:phenylethanol solvate
Formula	C62 H102 O3
Calculated formula	C62 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	42.676 ± 0.004 Å
b	10.2044 ± 0.0011 Å
c	6.3396 ± 0.0006 Å
α	90°
β	97.501 ± 0.006°
γ	90°
Cell volume	2737.2 ± 0.5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1239
Weighted residual factors for all reflections included in the refinement	0.1335
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	4502853.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502853.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.	4502853.cif