Crystallography Open Database

Information card for entry 7043481

Preview

Coordinates	7043481.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H20 Cl6 Cr2 N6
Calculated formula	C30 H20 Cl6 Cr2 N6
SMILES	c1ccc2[n]([Cr]3([n]4c(cc(cc24)c2cc4c5cccc[n]5[Cr]5([n]4c(c2)c2[n]5cccc2)(Cl)(Cl)Cl)c2[n]3cccc2)(Cl)(Cl)Cl)c1
Title of publication	CrIII as an alternative to RuII in metallo-supramolecular chemistry
Authors of publication	Zare, Davood; Doistau, Benjamin; Nozary, Homayoun; Besnard, Céline; Guénée, Laure; Suffren, Yan; Pelé, Anne-Laure; Hauser, Andreas; Piguet, Claude
Journal of publication	Dalton Trans.
Year of publication	2017
a	13.61144 ± 0.00009 Å
b	13.61144 ± 0.00009 Å
c	24.0699 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4459.46 ± 0.07 Å³
Cell temperature	179.9 ± 0.3 K
Ambient diffraction temperature	179.9 ± 0.3 K
Number of distinct elements	5
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0917
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
198191 (current)	2017-06-28	cif/ Adding structures of 7043470, 7043471, 7043472, 7043473, 7043474, 7043475, 7043476, 7043477, 7043478, 7043479, 7043480, 7043481, 7043482, 7043483, 7043484 via cif-deposit CGI script.	7043481.cif