Crystallography Open Database

Information card for entry 4310415

Preview

Coordinates	4310415.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 N2
Calculated formula	C12 H12 N2
SMILES	c1(nccc(c1)C)c1cc(ccn1)C
Title of publication	Carbonyl-Carboxylato-Ruthenium Complexes Incorporating Diimine Ligands and Unexpected Cyclometalation of Carboxylate Ligands
Authors of publication	Pauline Pearson; Christopher M. Kepert; Glen B. Deacon; Leone Spiccia; Andrew C. Warden; Brian W. Skelton; Allan H. White
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	683 - 691
a	11.9978 ± 0.0006 Å
b	10.7508 ± 0.0008 Å
c	7.4927 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	966.45 ± 0.14 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.073
Residual factor for significantly intense reflections	0.045
Weighted residual factors for all reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.052
Goodness-of-fit parameter for all reflections	1.131
Goodness-of-fit parameter for all reflections included in the refinement	1.282
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4310415.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310415.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310415.cif
1903	2010-11-07	../uploads/cif-deposit/cod/cif Adding structures of 4310415 via cif-deposit CGI script.	4310415.cif