Crystallography Open Database

Information card for entry 4079510

Preview

Coordinates	4079510.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H67 Cl2 N2 O P Ru
Calculated formula	C53 H67 Cl2 N2 O P Ru
SMILES	COc1c(CN2C(N(CC2)c2c(cc(cc2C)C)C)=[Ru](=C2C=C(c3ccccc23)c2ccccc2)(Cl)(Cl)[P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)cccc1
Title of publication	New Ruthenium(II) Indenylidene Complexes Bearing Unsymmetrical N-Heterocyclic Carbenes
Authors of publication	Ablialimov, Osman; Kędziorek, Mariusz; Torborg, Christian; Malińska, Maura; Woźniak, Krzysztof; Grela, Karol
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	21
Pages of publication	7316
a	12.7022 ± 0.0003 Å
b	15.6607 ± 0.0003 Å
c	23.8898 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4752.29 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0625
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1396
Goodness-of-fit parameter for all reflections included in the refinement	1.221
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178684 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/95.	4079510.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079510.cif
72461	2013-01-21	cif/ Adding structures of 4079510 via cif-deposit CGI script.	4079510.cif