Crystallography Open Database

Information card for entry 7214889

Preview

Coordinates	7214889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 Br Hg I2 N5 O S
Calculated formula	C20 H16 Br Hg I2 N5 O S
SMILES	[Hg]1(I)(I)[n]2cccc3c4[nH]c(nc4c4ccc[n]1c4c23)c1sc(Br)cc1.O=CN(C)C
Title of publication	Comparative structural and spectral analyses for mononuclear and dinuclear metal complexes of 2-thiophen and 2-(5-bromothiophen) imidazo[4,5-f][1,10]phenanthroline
Authors of publication	Xu, Feng; Peng, Yu-Xin; Hu, Bin; Tao, Tao; Huang, Wei
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	23
Pages of publication	8023
a	7.6661 ± 0.0011 Å
b	24.296 ± 0.003 Å
c	14.8623 ± 0.0016 Å
α	90°
β	116.268 ± 0.005°
γ	90°
Cell volume	2482.3 ± 0.6 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	8
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	0.0574
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0862
Goodness-of-fit parameter for all reflections included in the refinement	0.883
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
180479 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/48.	7214889.cif
110988	2014-04-20	cif/ Adding structures of 7214885, 7214886, 7214887, 7214888, 7214889, 7214890, 7214891, 7214892, 7214893, 7214894 via cif-deposit CGI script.	7214889.cif