Crystallography Open Database

Information card for entry 8102662

Preview

Coordinates	8102662.cif

Structure parameters

Chemical name	bis[(1-(4-carboxyphenyl)-5-mercapto-1H-tetrazole)-(1,10-phenanthroline)] cadmium (II), [Cd(C~8~H~5~N~4~O~2~S)~2~(C~12~H~8~N~2~)~2~]
Formula	C40 H26 Cd N12 O4 S2
Calculated formula	C40 H26 Cd N12 O4 S2
SMILES	[Cd]12([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3ccc4ccc[n]2c4c13)(Sc1n(c2ccc(cc2)C(=O)O)nnn1)Sc1n(c2ccc(cc2)C(=O)O)nnn1
Title of publication	Crystal structure of bis[(1-(4-carboxyphenyl)-5-mercapto-1H-tetrazole)-(1,10-phenanthroline)]cadmium(II), Cd(C8H5N4O2S)2(C12H8N2)2
Authors of publication	Min Hu; Rui Wang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	1
Pages of publication	185
a	23.4169 ± 0.0019 Å
b	10.9564 ± 0.0009 Å
c	16.024 ± 0.0013 Å
α	90°
β	109.654 ± 0.001°
γ	90°
Cell volume	3871.7 ± 0.5 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.074
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	1
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
176728 (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 8.	8102662.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102662.cif
13401	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102662 via cif-deposit CGI script.	8102662.cif