Crystallography Open Database

Information card for entry 4332284

Preview

Coordinates	4332284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H34 Cl28 Cu N2 O14 S2
Calculated formula	C52 H34 Cl28 Cu N2 O14 S2
SMILES	c1(c(c(c(c(c1Cl)Cl)[C](c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl)Cl)S(=O)(=O)[O-].[n]1(ccccc1)[Cu]([n]1ccccc1)([OH2])([OH2])([OH2])[OH2].O.OCC.c1(c(c(c(c(c1Cl)Cl)[C](c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl)Cl)S(=O)(=O)[O-].O.OCC
Title of publication	Coordination Capabilities of a Novel Organic Polychlorotriphenylmethyl Monosulfonate Radical
Authors of publication	Ribas, Xavi; Maspoch, Daniel; Wurst, Klaus; Veciana, Jaume; Rovira, Concepció
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	14
Pages of publication	5383 - 5392
a	8.7847 ± 0.0003 Å
b	8.8026 ± 0.0002 Å
c	24.6455 ± 0.0008 Å
α	84.876 ± 0.002°
β	87.119 ± 0.002°
γ	82.879 ± 0.002°
Cell volume	1882.05 ± 0.1 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
179425 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/22.	4332284.cif
98208	2014-01-29	cif/ Adding structures of 4332284 via cif-deposit CGI script.	4332284.cif