Crystallography Open Database

Information card for entry 4069708

Preview

Structure parameters

Formula	C22.5 H40 Cl O P
Calculated formula	C22.5 H40 Cl O P
Title of publication	Multifaceted Chemistry of [(Cymene)RuCl2]2and PCy3
Authors of publication	Solari, Euro; Gauthier, Sébastien; Scopelliti, Rosario; Severin, Kay
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	15
Pages of publication	4519
a	15.0494 ± 0.0007 Å
b	15.0494 ± 0.0007 Å
c	20.1228 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	4557.5 ± 0.5 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.1385
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.0477
Weighted residual factors for all reflections included in the refinement	0.0634
Goodness-of-fit parameter for all reflections included in the refinement	0.883
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301829 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure.	4069708.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4069708.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069708.cif
40401	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069707, 4069708, 4069709, 4069710, 4069711, 4069712 via cif-deposit CGI script.	4069708.cif