Crystallography Open Database

Information card for entry 4302947

Preview

Coordinates	4302947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H53 N O3 P2 W
Calculated formula	C31 H53 N O3 P2 W
SMILES	[W]([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)([N]#Cc1c(cc(cc1C)C)C)(C#[O])(C#[O])C#[O]
Title of publication	Experimental and Computational Studies of Binding of Dinitrogen, Nitriles, Azides, Diazoalkanes, Pyridine, and Pyrazines to M(PR3)2(CO)3 (M = Mo, W; R = Me,iPr).
Authors of publication	Patrick Achord; Etsuko Fujita; James T. Muckerman; Brian Scott; George C. Fortman; Manuel Temprado; Xiaochen Cai; Burjor Captain; Derek Isrow; John J. Weir; James Eric McDonough; Carl D. Hoff
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	7891 - 7904
a	12.1011 ± 0.0005 Å
b	14.6865 ± 0.0006 Å
c	19.6431 ± 0.0007 Å
α	90°
β	93.893 ± 0.001°
γ	90°
Cell volume	3483 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0728
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0815
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
179067 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/29.	4302947.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4302947.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4302947.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4302947.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4302947.cif