Crystallography Open Database

Information card for entry 4063939

Preview

Coordinates	4063939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H36 Cl O P3 Ru
Calculated formula	C19 H36 Cl O P3 Ru
SMILES	[Ru](Cl)([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)(/C=C/c1ccc(cc1)C)C#[O]
Title of publication	Spectroscopic and Computational Studies of the Ligand Redox Non-Innocence in Mono- and Binuclear Ruthenium Vinyl Complexes
Authors of publication	Man, Wing Y.; Xia, Jian-Long; Brown, Neil J.; Farmer, Julian D.; Yufit, Dmitry S.; Howard, Judith A. K.; Liu, Sheng Hua; Low, Paul J.
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	7
Pages of publication	1852
a	14.3554 ± 0.0005 Å
b	12.3124 ± 0.0004 Å
c	14.8419 ± 0.0005 Å
α	90°
β	111.26 ± 0.01°
γ	90°
Cell volume	2444.8 ± 0.2 Å³
Cell temperature	120 ± 0.2 K
Ambient diffraction temperature	120 ± 0.2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.0933
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4063939.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4063939.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4063939.cif
32731	2012-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4063939, 4063940 via cif-deposit CGI script.	4063939.cif