Crystallography Open Database

Information card for entry 1519570

1519569 << 1519570 >> 1519571

Preview

Coordinates	1519570.cif

Structure parameters

Formula	C14 H12 Br3 N3
Calculated formula	C14 H12 Br3 N3
SMILES	Brc1[nH]c(c(Br)c1Br)C(C)(c1[nH]ccc1)c1[nH]ccc1
Title of publication	1,1-bis(2-Pyrrolyl)-1-(3,4,5-tribromo-2-pyrrolyl)ethane
Authors of publication	Hursthouse, Michael B.; Gale, Phil A.; Light, Mark E.; Warriner, C. N.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	45
a	17.13 ± 0.04 Å
b	10.965 ± 0.008 Å
c	17.45 ± 0.015 Å
α	90°
β	114.25 ± 0.07°
γ	90°
Cell volume	2988 ± 8 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	0.0915
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	1519570.cif
136176	2015-05-13	cif/ Adding structures of 1519570 via cif-deposit CGI script.	1519570.cif