Crystallography Open Database

Information card for entry 8102711

Preview

Coordinates	8102711.cif

Structure parameters

Chemical name	Crystal structure of aqua-(2-(2-pyridyl)benzimidazole)copper(II)methanedisulfonate,Cu(H~2~O)\ (C~12~H~8~N~3~)[CH~2~(SO~3~)~2~]
Formula	C13 H12 Cu N3 O7 S2
Calculated formula	C13 H12 Cu N3 O7 S2
SMILES	[Cu]12(OS(=O)(=O)CS(=O)(=O)O1)([OH2])[n]1c(c3[nH]c4ccccc4[n]23)cccc1
Title of publication	Crystal structure of aqua(2-(2pyridyl)benzimidazole)-(methanedisulfonato)copper(II), Cu(H2O)(C12H8N3)[CH2(SO3)2]
Authors of publication	Wei-Qiu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	2
Pages of publication	353
a	6.9522 ± 0.0004 Å
b	11.2534 ± 0.0006 Å
c	11.4833 ± 0.0007 Å
α	109.022 ± 0.005°
β	99.214 ± 0.005°
γ	101.017 ± 0.005°
Cell volume	809.4 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0655
Weighted residual factors for all reflections included in the refinement	0.0675
Goodness-of-fit parameter for all reflections included in the refinement	0.925
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.	8102711.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102711.cif
13450	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102711 via cif-deposit CGI script.	8102711.cif