Crystallography Open Database

Information card for entry 4082672

Preview

Coordinates	4082672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H76 Mo P4
Calculated formula	C81 H76 Mo P4
SMILES	[MoH]12([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)#CC=C(c1ccccc1)c1ccccc1.c1(ccccc1)C.c1(ccccc1)C
Title of publication	Efficient Carbene and Carbyne Formation in Molybdenum(0) and Tungsten(0) Dinitrogen Complexes
Authors of publication	Ning, Yalan; .Froese, Robert D. J; Margl, Peter; Lee, Edward L.; Nguyen, SonBinh T.; Peterson, Thomas H.; Wagner, Nicole; Stern, Charlotte L.; Sarjeant, Amy A.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	5
Pages of publication	1120
a	17.8882 ± 0.001 Å
b	17.4006 ± 0.0009 Å
c	21.2984 ± 0.0012 Å
α	90°
β	104.101 ± 0.003°
γ	90°
Cell volume	6429.7 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0925
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1263
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
178715 (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 4/08/26.	4082672.cif
106762	2014-03-16	cif/ Adding structures of 4082672, 4082673 via cif-deposit CGI script.	4082672.cif