Crystallography Open Database

Information card for entry 1519574

1519573 << 1519574 >> 1519575

Preview

Coordinates	1519574.cif

Structure parameters

Formula	C15 H25 Br N2 O
Calculated formula	C15 H25 Br N2 O
SMILES	CCCCn1c[n+](c2c1cccc2)CCCC.[Br-].O
Title of publication	C15H25BrN2O
Authors of publication	Butts, Craig; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	947
a	8.769 ± 0.0001 Å
b	18.3239 ± 0.0006 Å
c	10.4942 ± 0.0003 Å
α	90°
β	107.374 ± 0.002°
γ	90°
Cell volume	1609.3 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	1519574.cif
136180	2015-05-13	cif/ Adding structures of 1519574 via cif-deposit CGI script.	1519574.cif