Crystallography Open Database

Information card for entry 7211803

Preview

Coordinates	7211803.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H4 Br Cu2 N5
Calculated formula	C6 H4 Br Cu2 N5
Title of publication	Topological derivation from centrosymmetry to noncentrosymmetry in a three-dimensional polar framework material
Authors of publication	Wang, Fei; Zhang, Jian; Yu, Rongmin; Chen, Shu-Mei; Wu, Xiao-Yuan; Chen, Shan-Ci; Xie, Yi-Ming; Zhou, Wei-Wei; Lu, Can-Zhong
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	3
Pages of publication	671
a	19.71 ± 0.009 Å
b	3.7857 ± 0.0016 Å
c	11.663 ± 0.005 Å
α	90°
β	103.23 ± 0.002°
γ	90°
Cell volume	847.2 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0287
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0683
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7211803.cif
92404	2014-01-12	cif/ Adding structures of 7211803 via cif-deposit CGI script.	7211803.cif