Crystallography Open Database

Information card for entry 4508751

Preview

Coordinates	4508751.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(3-Brpy)2CuBr2
Formula	C10 H8 Br4 Cu N2
Calculated formula	C10 H8 Br4 Cu N2
SMILES	Br[Cu]([n]1cc(ccc1)Br)([n]1cc(ccc1)Br)Br
Title of publication	The Electrostatic Nature of Aryl−Bromine−Halide Synthons: The Role of Aryl−Bromine−Halide Synthons in the Crystal Structures of thetrans-Bis(2-bromopyridine)dihalocopper(II) andtrans-Bis(3-bromopyridine)dihalocopper(II) Complexes
Authors of publication	Awwadi, Firas F.; Willett, Roger D.; Haddad, Salim F.; Twamley, Brendan
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	8
Pages of publication	1833
a	3.9355 ± 0.0016 Å
b	13.929 ± 0.006 Å
c	12.236 ± 0.005 Å
α	90°
β	90.337 ± 0.009°
γ	90°
Cell volume	670.7 ± 0.5 Å³
Cell temperature	81 ± 2 K
Ambient diffraction temperature	81 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0467
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1144
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
179623 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/87.	4508751.cif
96908	2014-01-29	cif/ Adding structures of 4508751 via cif-deposit CGI script.	4508751.cif