Crystallography Open Database

Information card for entry 7043484

Preview

Coordinates	7043484.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H43 Cl6 Cr2 N9 O3
Calculated formula	C39 H43 Cl6 Cr2 N9 O3
SMILES	[Cr]12(Cl)(Cl)(Cl)[n]3ccccc3c3[n]1c(c1[n]2cccc1)c1[n]2[Cr](Cl)(Cl)(Cl)([n]4ccccc4c32)[n]2ccccc12.O=C1N(CCC1)C.O=C1N(C)CCC1.O=C1N(C)CCC1
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	18.90091 ± 0.00013 Å
b	18.90091 ± 0.00013 Å
c	21.121 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	6534.47 ± 0.09 Å³
Cell temperature	180.1 ± 0.3 K
Ambient diffraction temperature	180.1 ± 0.3 K
Number of distinct elements	6
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	7043484.cif