Crystallography Open Database

Information card for entry 4031365

Preview

Coordinates	4031365.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H52 Cl2 O6 P2 Ru
Calculated formula	C33 H52 Cl2 O6 P2 Ru
SMILES	[Ru](Cl)(Cl)(=C1C=C(c2ccccc12)c1ccccc1)([P](OC(C)C)(OC(C)C)OC(C)C)[P](OC(C)C)(OC(C)C)OC(C)C
Title of publication	Ruthenium indenylidene "1(st) generation" olefin metathesis catalysts containing triisopropyl phosphite.
Authors of publication	Guidone, Stefano; Nahra, Fady; Slawin, Alexandra M. Z.; Cazin, Catherine S. J.
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2015
Journal volume	11
Pages of publication	1520 - 1527
a	13.067 ± 0.002 Å
b	15.91 ± 0.002 Å
c	37.178 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	7729 ± 2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
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	0.0642
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0891
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4031365.cif
160568	2015-10-06	cif/ Updating files of 4031363, 4031364, 4031365 Original log message: Adding full bibliography for 4031363--4031365.cif.	4031365.cif
153876	2015-09-02	cif/ Adding structures of 4031365 via cif-deposit CGI script.	4031365.cif