Crystallography Open Database

Information card for entry 1520287

1520286 << 1520287 >> 1520288

Preview

Coordinates	1520287.cif

Structure parameters

Formula	C11 H11 Br2 N
Calculated formula	C11 H11 Br2 N
SMILES	Brc1c2N=C(C(C)(c2cc(Br)c1)C)C
Title of publication	5,7-dibromo-2,3,3-trimethyl-3H-indole
Authors of publication	Holliman, Peter J.; Tizzard, Graham J.; Hursthouse, Michael B.; Lamond, Steven J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	1229
a	12.0452 ± 0.0003 Å
b	11.8133 ± 0.0003 Å
c	8.0824 ± 0.0002 Å
α	90°
β	96.646 ± 0.002°
γ	90°
Cell volume	1142.35 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0479
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.116
Weighted residual factors for all reflections included in the refinement	0.118
Goodness-of-fit parameter for all reflections included in the refinement	1.305
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.	1520287.cif
137969	2015-06-04	cif/ Adding structures of 1520287 via cif-deposit CGI script.	1520287.cif