Crystallography Open Database

Information card for entry 4506525

Preview

Coordinates	4506525.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H72 Br8 Cd N2
Calculated formula	C33 H72 Br8 Cd N2
SMILES	C(Br)(Br)(Br)Br.C(CCC)[N+](CCCC)(CCCC)CCCC.[Cd](Br)(Br)([Br-])[Br-].C(CCC)[N+](CCCC)(CCCC)CCCC
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	10.8409 ± 0.0018 Å
b	10.8409 ± 0.0018 Å
c	20.596 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	2420.5 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.0539
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0718
Weighted residual factors for all reflections included in the refinement	0.0751
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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.	4506525.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506525.cif
66208	2012-09-09	cif/ Adding structures of 4506523, 4506524, 4506525, 4506526, 4506527, 4506528 via cif-deposit CGI script.	4506525.cif