Crystallography Open Database

Information card for entry 4508749

Preview

Coordinates	4508749.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CuBr2(2-BrPy)2
Formula	C10 H8 Br4 Cu N2
Calculated formula	C10 H8 Br4 Cu N2
SMILES	[Cu]12([n]3c(cccc3)[Br]1)([n]1c(cccc1)[Br]2)(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	6.0656 ± 0.0012 Å
b	7.3703 ± 0.0015 Å
c	8.6387 ± 0.0017 Å
α	100.94 ± 0.03°
β	95.16 ± 0.03°
γ	112.1 ± 0.03°
Cell volume	345.75 ± 0.16 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0362
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	4508749.cif
96906	2014-01-29	cif/ Adding structures of 4508749 via cif-deposit CGI script.	4508749.cif