Crystallography Open Database

Information card for entry 4502851

Preview

Coordinates	4502851.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1:1 Cholesterol:Phenol solvate
Formula	C33 H52 O2
Calculated formula	C33 H52 O2
SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C)C1)C.Oc1ccccc1
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	11.5935 ± 0.0009 Å
b	6.1697 ± 0.0005 Å
c	21.1002 ± 0.0016 Å
α	90°
β	105.446 ± 0.004°
γ	90°
Cell volume	1454.8 ± 0.2 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	0.0534
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4502851.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502851.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.	4502851.cif