Crystallography Open Database

Information card for entry 1519520

1519519 << 1519520 >> 1519521

Preview

Coordinates	1519520.cif

Structure parameters

Formula	C27 H48
Calculated formula	C27 H48
SMILES	C1CCC[C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)CCCC(C)C)C
Title of publication	5alpha-cholestane - C27H48
Authors of publication	Frampton, C. S.; Hursthouse, Michael B.; Coles, Simon J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	51
a	11.3936 ± 0.0003 Å
b	10.8972 ± 0.0003 Å
c	19.5047 ± 0.0007 Å
α	90°
β	104.239 ± 0.001°
γ	90°
Cell volume	2347.27 ± 0.12 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	2
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1185
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1117
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519520.cif
136099	2015-05-12	cif/ Adding structures of 1519520 via cif-deposit CGI script.	1519520.cif