Crystallography Open Database

Information card for entry 4318761

Preview

Coordinates	4318761.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H27 F6 N6 O2 P Ru
Calculated formula	C35 H27 F6 N6 O2 P Ru
SMILES	[Ru]123([n]4ccccc4c4cccc[n]14)([n]1ccccc1c1cccc[n]21)[n]1c2ccccc2oc1c1ccccc1O3.[P](F)(F)(F)(F)(F)[F-].N#CC
Title of publication	Redox and Spectroscopic Orbitals in Ru(II) and Os(II) Phenolate Complexes
Authors of publication	Tia E. Keyes; Deirdre Leane; Robert J. Forster; Colin G. Coates; John J. McGarvey; Mark N. Nieuwenhuyzen; Egbert Figgemeier; Johannes G. Vos
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	5721 - 5732
a	8.959 ± 0.002 Å
b	13.93 ± 0.002 Å
c	26.737 ± 0.005 Å
α	90°
β	92.07°
γ	90°
Cell volume	3334.6 ± 1.1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	7
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	0.0441
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0655
Weighted residual factors for all reflections included in the refinement	0.0724
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
179267 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/87.	4318761.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318761.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318761.cif
15485	2011-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4318761 via cif-deposit CGI script.	4318761.cif