Crystallography Open Database

Information card for entry 4084385

Preview

Coordinates	4084385.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H39 N2 O P W
Calculated formula	C30 H39 N2 O P W
SMILES	O=[W](=CC(C)(C)c1ccccc1)([P](c1ccccc1)(C)C)(n1c(C)ccc1C)n1c(C)ccc1C
Title of publication	Synthesis of Molybdenum and Tungsten Alkylidene Complexes That Contain Sterically Demanding Arenethiolate Ligands.
Authors of publication	Townsend, Erik M.; Hyvl, Jakub; Forrest, William P.; Schrock, Richard R.; Müller, Peter; Hoveyda, Amir H.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	19
Pages of publication	5334 - 5341
a	17.391 ± 0.002 Å
b	18.729 ± 0.002 Å
c	8.6911 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2830.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0294
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0601
Weighted residual factors for all reflections included in the refinement	0.0618
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
178732 (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 4/08/43.	4084385.cif
127231	2014-11-12	cif/ Updating files of 4084383, 4084384, 4084385, 4084386 Original log message: Adding full bibliography for 4084383--4084386.cif.	4084385.cif
124136	2014-09-24	cif/ Adding structures of 4084383, 4084384, 4084385, 4084386 via cif-deposit CGI script.	4084385.cif