Crystallography Open Database

Information card for entry 4107384

Preview

Coordinates	4107384.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Quinazolinyl)MoP4H
Formula	C20 H43 Mo N2 O0.5 P4
Calculated formula	C20 H43 Mo N2 O0.5 P4
SMILES	[MoH]1([n]2c1nc1ccccc1c2)([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[P](C)(C)C.O
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	9.3903 ± 0.0006 Å
b	36.41 ± 0.002 Å
c	16.0789 ± 0.001 Å
α	90°
β	91.323 ± 0.001°
γ	90°
Cell volume	5495.9 ± 0.6 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	243 ± 2 K
Number of distinct elements	6
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	0.0572
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4107384.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107384.cif
55049	2012-05-02	cif/ Adding structures of 4107384 via cif-deposit CGI script.	4107384.cif