Crystallography Open Database

Information card for entry 4123661

Preview

Coordinates	4123661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H36 Cl2 N2 O W
Calculated formula	C31 H36 Cl2 N2 O W
SMILES	[W](Cl)(=O)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(Cl)=CC(C)(C)c1ccccc1
Title of publication	Cationic tungsten-oxo-alkylidene-N-heterocyclic carbene complexes: highly active olefin metathesis catalysts.
Authors of publication	Schowner, Roman; Frey, Wolfgang; Buchmeiser, Michael R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	19
Pages of publication	6188 - 6191
a	16.4333 ± 0.0012 Å
b	13.7339 ± 0.0011 Å
c	14.8331 ± 0.0012 Å
α	90°
β	116.82 ± 0.003°
γ	90°
Cell volume	2987.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0343
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0591
Weighted residual factors for all reflections included in the refinement	0.0616
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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.	4123661.cif
138246	2015-06-05	cif/ Updating files of 4123661, 4123662, 4123663, 4123664 Original log message: Adding full bibliography for 4123661--4123664.cif.	4123661.cif
136788	2015-05-18	cif/ Adding structures of 4123661 via cif-deposit CGI script.	4123661.cif