Crystallography Open Database

Information card for entry 1519526

1519525 << 1519526 >> 1519527

Preview

Coordinates	1519526.cif
External links	PubChem

Structure parameters

Formula	C12 H19 Br N2 O
Calculated formula	C12 H19 Br N2 O
SMILES	[Br-].c1n(c2ccccc2[n+]1CCCC)C.O
Title of publication	C12H19BrN2O
Authors of publication	Butts, Craig; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	946
a	5.101 ± 0.0002 Å
b	18.7081 ± 0.0008 Å
c	13.7459 ± 0.0007 Å
α	90°
β	90.676 ± 0.002°
γ	90°
Cell volume	1311.68 ± 0.1 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519526.cif
176428	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.	1519526.cif
136105	2015-05-12	cif/ Adding structures of 1519526 via cif-deposit CGI script.	1519526.cif