Crystallography Open Database

Information card for entry 1519528

1519527 << 1519528 >> 1519529

Preview

Coordinates	1519528.cif

Structure parameters

Formula	C20 H33 Br N2 O
Calculated formula	C20 H33 Br N2 O
SMILES	[Br-].O.n1(C)c[n+](c2c1cccc2)CCCCCCCCCCCC
Title of publication	C20H33BrN2O
Authors of publication	Butts, Craig; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	998
a	16.6539 ± 0.0004 Å
b	8.8554 ± 0.0002 Å
c	56.7289 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	8366.2 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1076
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	1519528.cif
136107	2015-05-12	cif/ Adding structures of 1519528 via cif-deposit CGI script.	1519528.cif