Crystallography Open Database

Information card for entry 4109569

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Structure parameters

Formula	C41.33 H62.67 Cl3 N2 O0.33 P Ru
Calculated formula	C40 H60 Cl3 N2 P Ru
SMILES	P(=C[Ru](Cl)(Cl)(Cl)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C1CCCCC1)(C1CCCCC1)C1CCCCC1
Title of publication	Olefin Metathesis Reactions with Vinyl Halides: Formation, Observation, Interception, and Fate of the Ruthenium-Monohalomethylidene Moiety
Authors of publication	Marisa L. Macnaughtan; Marc J. A. Johnson; Jeff W. Kampf
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7708 - 7709
a	20.7728 ± 0.0008 Å
b	20.7728 ± 0.0008 Å
c	18.1437 ± 0.0016 Å
α	90°
β	90°
γ	120°
Cell volume	6780.3 ± 0.7 Å³
Cell temperature	108 ± 2 K
Ambient diffraction temperature	108 ± 2 K
Number of distinct elements	7
Space group number	169
Hermann-Mauguin space group symbol	P 61
Hall space group symbol	P 61
Residual factor for all reflections	0.0587
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.0968
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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.	4109569.cif
178841	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 4/10/95.	4109569.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109569.cif
58346	2012-05-28	cif/ Adding structures of 4109569 via cif-deposit CGI script.	4109569.cif