Crystallography Open Database

Information card for entry 4508750

Preview

Coordinates	4508750.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(2-BrPyH)2CuCl2
Formula	C10 H8 Br2 Cl2 Cu N2
Calculated formula	C10 H8 Br2 Cl2 Cu N2
SMILES	[Cu](Cl)([n]1c(cccc1)Br)([n]1c(cccc1)Br)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	8.49 ± 0.0017 Å
b	6.3858 ± 0.0013 Å
c	12.712 ± 0.003 Å
α	90°
β	96.46 ± 0.03°
γ	90°
Cell volume	684.8 ± 0.3 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0291
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0614
Weighted residual factors for all reflections included in the refinement	0.063
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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.	4508750.cif
96907	2014-01-29	cif/ Adding structures of 4508750 via cif-deposit CGI script.	4508750.cif