Crystallography Open Database

Information card for entry 4508801

Preview

Coordinates	4508801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 Br Cu N4 O6 S
Calculated formula	C14 H15 Br Cu N4 O6 S
SMILES	Brc1cc(cc(Cn2c[n]([Cu]([OH2])[OH2])cc2)c1)Cn1cncc1.S(=O)(=O)([O-])[O-]
Title of publication	Syntheses, Crystal Structures, and Magnetic Properties of Novel Copper(II) Complexes with the Flexible Bidentate Ligand 1-Bromo-3,5-bis(imidazol-1-ylmethyl)benzene
Authors of publication	Meng, Wen-Li; Liu, Guang-Xiang; Okamura, Taka-aki; Kawaguchi, Hiroyuki; Zhang, Zheng-Hua; Sun, Wei-Yin; Ueyama, Norikazu
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	9
Pages of publication	2092
a	7.141 ± 0.003 Å
b	10.934 ± 0.004 Å
c	11.979 ± 0.005 Å
α	102.289 ± 0.007°
β	97.31 ± 0.004°
γ	93.6 ± 0.005°
Cell volume	902.6 ± 0.6 Å³
Cell temperature	173.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.031
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4508801.cif
96939	2014-01-29	cif/ Adding structures of 4508798, 4508799, 4508800, 4508801, 4508802, 4508803, 4508804 via cif-deposit CGI script.	4508801.cif