Crystallography Open Database

Information card for entry 4107387

Preview

Coordinates	4107387.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	qoxCMoP3
Formula	C17 H33 Mo N2 P3
Calculated formula	C17 H33 Mo N2 P3
SMILES	[Mo]12345([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[c]67[c]5(nccn6)[cH]4[cH]3[cH]2[cH]17
Title of publication	New Modes for Coordination of Aromatic Heterocyclic Nitrogen Compounds to Molybdenum: Catalytic Hydrogenation of Quinoline, Isoquinoline, and Quinoxaline by Mo(PMe3)4H4
Authors of publication	Guang Zhu; Keliang Pang; Gerard Parkin
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	1564 - 1565
a	17.804 ± 0.005 Å
b	15.736 ± 0.005 Å
c	30.893 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	8655 ± 5 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	243 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1943
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.1409
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
178819 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/73.	4107387.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107387.cif
55052	2012-05-02	cif/ Adding structures of 4107387 via cif-deposit CGI script.	4107387.cif