Crystallography Open Database

Information card for entry 4508804

Preview

Coordinates	4508804.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 Br Cu N4 O5
Calculated formula	C18 H15 Br Cu N4 O5
SMILES	Brc1cc(Cn2c[n]([Cu]3OC(=O)CC(=O)O3)cc2)cc(c1)Cn1cncc1.OC
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	9.24 ± 0.005 Å
b	9.061 ± 0.005 Å
c	11.6 ± 0.006 Å
α	90°
β	91.023 ± 0.006°
γ	90°
Cell volume	971 ± 0.9 Å³
Cell temperature	173.1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.044
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	4508804.cif
96939	2014-01-29	cif/ Adding structures of 4508798, 4508799, 4508800, 4508801, 4508802, 4508803, 4508804 via cif-deposit CGI script.	4508804.cif