Crystallography Open Database

Information card for entry 4083421

Preview

Coordinates	4083421.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H44 Cl O2 P3 Ru
Calculated formula	C55 H44 Cl O2 P3 Ru
SMILES	[RuH]1(Cl)([P](c2ccccc2Oc2c([P]1(c1ccccc1)c1ccccc1)cccc2)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
Title of publication	Catalytic Activity and Fluxional Behavior of Complexes Based on RuHCl(CO)(PPh3)3and Xantphos-Type Ligands
Authors of publication	Pingen, Dennis; Lebl, Tomas; Lutz, Martin; Nichol, Gary S.; Kamer, Paul C. J.; Vogt, Dieter
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	11
Pages of publication	2798
a	27.343 ± 0.003 Å
b	24.637 ± 0.003 Å
c	18.24 ± 0.002 Å
α	90°
β	106.86 ± 0.003°
γ	90°
Cell volume	11759 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.133
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	0.829
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
178723 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/34.	4083421.cif
119258	2014-07-05	cif/ Updating files of 4083421, 4083422 Original log message: Adding full bibliography for 4083421--4083422.cif.	4083421.cif
114650	2014-05-29	cif/ Adding structures of 4083421, 4083422 via cif-deposit CGI script.	4083421.cif