Crystallography Open Database

Information card for entry 4081752

Preview

Coordinates	4081752.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H73 Cl6 N2 O3 P Ru
Calculated formula	C53 H73 Cl6 N2 O3 P Ru
SMILES	[Ru](Cl)(Cl)(=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)([P](OC(C)C)(OC(C)C)OC(C)C)=C1C=C(c2ccccc12)c1ccccc1.C(Cl)Cl.C(Cl)Cl
Title of publication	Mixed N-Heterocyclic Carbene/Phosphite Ruthenium Complexes: The Effect of a Bulkier NHC.
Authors of publication	Urbina-Blanco, César A.; Bantreil, Xavier; Wappel, Julia; Schmid, Thibault E.; Slawin, Alexandra M. Z.; Slugovc, Christian; Cazin, Catherine S. J.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	21
Pages of publication	6240
a	12.038 ± 0.004 Å
b	12.615 ± 0.004 Å
c	18.648 ± 0.006 Å
α	91.12 ± 0.011°
β	91.163 ± 0.01°
γ	94.297 ± 0.013°
Cell volume	2822.7 ± 1.6 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1091
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	0.953
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
178706 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/17.	4081752.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4081752.cif
91756	2013-12-13	cif/ Adding structures of 4081752 via cif-deposit CGI script.	4081752.cif