Crystallography Open Database

Information card for entry 7112902

Preview

Coordinates	7112902.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H38 Mo N O P
Calculated formula	C27 H38 Mo N O P
SMILES	[Mo]1234([P](C)(C)C)(OCc5ccccc5)(=Nc5c(cccc5C(C)C)C(C)C)[cH]5[cH]1[cH]2[cH]3[cH]45
Title of publication	The unexpected mechanism of carbonyl hydrosilylation catalyzed by (Cp)(ArN[double bond, length as m-dash])Mo(H)(PMe(3)).
Authors of publication	Shirobokov, Oleg G.; Gorelsky, Serge I.; Simionescu, Razvan; Kuzmina, Lyudmila G.; Nikonov, Georgii I.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	41
Pages of publication	7831 - 7833
a	9.9782 ± 0.0007 Å
b	10.3691 ± 0.0007 Å
c	14.1074 ± 0.001 Å
α	108.594 ± 0.001°
β	96.999 ± 0.001°
γ	105.379 ± 0.001°
Cell volume	1299.42 ± 0.16 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0713
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
180243 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/29.	7112902.cif
112150	2014-04-30	cif/ Adding structures of 7112902 via cif-deposit CGI script.	7112902.cif