Crystallography Open Database

Information card for entry 1519781

1519780 << 1519781 >> 1519782

Preview

Coordinates	1519781.cif

Structure parameters

Formula	C20 H13 Br7 N2
Calculated formula	C20 H13 Br7 N2
SMILES	c1(c[nH+]ccc1)/C(=C(c1ccc(cc1)/C(=C(\c1cnccc1)Br)Br)\Br)Br.Br[Br-]Br
Title of publication	C20H13Br7N2
Authors of publication	Devillanova, Francesco; Aragoni, Carla; Arca, Massimiliano; Hursthouse, Michael B.; Huth, Susanne L.
Journal of publication	Crystal Structure Report Archive
Year of publication	2006
Pages of publication	234
a	7.0558 ± 0.0003 Å
b	13.6319 ± 0.0003 Å
c	14.1191 ± 0.0005 Å
α	106.205 ± 0.002°
β	95.292 ± 0.002°
γ	104.352 ± 0.002°
Cell volume	1244.22 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	1519781.cif
137049	2015-05-20	cif/ Adding structures of 1519781 via cif-deposit CGI script.	1519781.cif