Crystallography Open Database

Information card for entry 4511495

Preview

Coordinates	4511495.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[3-Br-pyridine]CuCl2
Formula	C10 H8 Br2 Cl2 Cu N2
Calculated formula	C10 H8 Br2 Cl2 Cu N2
SMILES	c1c(Br)ccc[n]1[Cu]([n]1cc(ccc1)Br)(Cl)Cl
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	3.8178 ± 0.0008 Å
b	13.831 ± 0.003 Å
c	12.05 ± 0.002 Å
α	90°
β	91.53 ± 0.03°
γ	90°
Cell volume	636.1 ± 0.2 Å³
Cell temperature	80 ± 2 K
Ambient diffraction temperature	80 ± 2 K
Number of distinct elements	6
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	0.0256
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.0566
Weighted residual factors for all reflections included in the refinement	0.0576
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
179661 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/14.	4511495.cif
118619	2014-06-30	cif/ Adding structures of 4511495 via cif-deposit CGI script.	4511495.cif