Crystallography Open Database

Information card for entry 4506528

Preview

Coordinates	4506528.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H29 Br5 Cu N
Calculated formula	C13 H29 Br5 Cu N
SMILES	[Cu](Br)[Br-].C(Br)(Br)Br.[N+](CCC)(CCC)(CCC)CCC
Title of publication	Hybrid Network Formation via Halogen Bonding of the Neutral Bromo-Substituted Organic Molecules with Anionic Metal‒Bromide Complexes
Authors of publication	Rosokha, Sergiy V.; Vinakos, Michael K.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	8
Pages of publication	4149
a	10.466 ± 0.002 Å
b	13.532 ± 0.003 Å
c	16.404 ± 0.004 Å
α	90°
β	108.214 ± 0.004°
γ	90°
Cell volume	2206.8 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0845
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1226
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
179601 (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 4/50/65.	4506528.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506528.cif
66208	2012-09-09	cif/ Adding structures of 4506523, 4506524, 4506525, 4506526, 4506527, 4506528 via cif-deposit CGI script.	4506528.cif