Crystallography Open Database

Information card for entry 7112761

Preview

Coordinates	7112761.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H57 Cl2 N2 O3 P Ru
Calculated formula	C45 H57 Cl2 N2 O3 P Ru
SMILES	[Ru](Cl)(Cl)(=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(=C1C=C(c2ccccc12)c1ccccc1)[P](OC(C)C)(OC(C)C)OC(C)C
Title of publication	Mixed N-heterocyclic carbene/phosphite ruthenium complexes: towards a new generation of olefin metathesis catalysts.
Authors of publication	Bantreil, Xavier; Schmid, Thibault E.; Randall, Rebecca A. M.; Slawin, Alexandra M. Z.; Cazin, Catherine S. J.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	38
Pages of publication	7115 - 7117
a	19.132 ± 0.002 Å
b	9.5576 ± 0.0011 Å
c	24.397 ± 0.003 Å
α	90°
β	104.451 ± 0.003°
γ	90°
Cell volume	4320 ± 0.9 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1341
Residual factor for significantly intense reflections	0.0897
Weighted residual factors for significantly intense reflections	0.1676
Weighted residual factors for all reflections included in the refinement	0.19
Goodness-of-fit parameter for all reflections included in the refinement	1.197
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
180241 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/27.	7112761.cif
112076	2014-04-29	cif/ Adding structures of 7112761 via cif-deposit CGI script.	7112761.cif