Crystallography Open Database

Information card for entry 1512796

Preview

Coordinates	1512796.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H32 Br2 Cd N4 S4
Calculated formula	C44 H32 Br2 Cd N4 S4
SMILES	[Cd]12(Br)(Br)([n]3cc(cc4ccc5cc(c[n]1c5c34)c1c(ccs1)C)c1c(ccs1)C)[n]1cc(cc3ccc4cc(c[n]2c4c13)c1c(ccs1)C)c1c(ccs1)C
Title of publication	Variation of cis/trans configuration of 3,8-dithiophen and 3,8-di-3-methylthiophen-substituted 1,10-phenanthroline in their cadmium(II) nitrate complexes originating from substituent and anionic effects
Authors of publication	Bin Hu; Qian-Qian Liu; Tao Tao, Kun Zhang; Jiao Geng, Wei Huang
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	394
Pages of publication	576 - 582
a	11.25 ± 0.002 Å
b	15.991 ± 0.003 Å
c	22.764 ± 0.005 Å
α	90°
β	94.731 ± 0.003°
γ	90°
Cell volume	4081.3 ± 1.4 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	6
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	0.1099
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1379
Weighted residual factors for all reflections included in the refinement	0.1565
Goodness-of-fit parameter for all reflections included in the refinement	0.89
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512796.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512796.cif
90881	2013-11-20	cif/ Adding structures of 1512796 via cif-deposit CGI script.	1512796.cif