Crystallography Open Database

Information card for entry 4337968

Preview

Coordinates	4337968.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H12 Br3 Cu N
Calculated formula	C5 H12 Br3 Cu N
Title of publication	Structure and Thermodynamic Properties of (C5H12N)CuBr3: A New Weakly Coupled Antiferromagnetic Spin-1/2 Chain Complex Lying in the 1D-3D Dimensional Cross-Over Regime.
Authors of publication	Pan, Bingying; Wang, Yang; Zhang, Lijuan; Li, Shiyan
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	7
Pages of publication	3606
a	18.906 ± 0.005 Å
b	8.834 ± 0.003 Å
c	12.665 ± 0.004 Å
α	90°
β	103.995 ± 0.003°
γ	90°
Cell volume	2052.5 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0365
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0711
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	1.175
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
179482 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/79.	4337968.cif
109931	2014-04-17	cif/ Updating files of 4337968 Original log message: Adding full bibliography for 4337968.cif.	4337968.cif
108509	2014-04-02	cif/ Adding structures of 4337968 via cif-deposit CGI script.	4337968.cif