Crystallography Open Database

Information card for entry 4107619

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Structure parameters

Formula	C32 H50 Cl5 N2 P Ru
Calculated formula	C32 H50 Cl5 N2 P Ru
SMILES	[Ru](Cl)(Cl)(Cl)(C=P(C(C)C)(C(C)C)C(C)C)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.ClCCl
Title of publication	Generation and Spectroscopic Characterization of Ruthenacyclobutane and Ruthenium Olefin Carbene Intermediates Relevant to Ring Closing Metathesis Catalysis
Authors of publication	Edwin F. van der Eide; Patricio E. Romero; Warren E. Piers
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	4485 - 4491
a	23.855 ± 0.007 Å
b	16.442 ± 0.006 Å
c	19.947 ± 0.004 Å
α	90°
β	110.39 ± 0.015°
γ	90°
Cell volume	7333 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0854
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4107619.cif
178822	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/76.	4107619.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107619.cif
55321	2012-05-04	cif/ Adding structures of 4107619 via cif-deposit CGI script.	4107619.cif