Crystallography Open Database

Information card for entry 1518545

Preview

Coordinates	1518545.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H34 Cl Mo P3
Calculated formula	C14 H34 Cl Mo P3
SMILES	[MoH2]1234([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[cH]5[cH]4[cH]3[cH]2[cH]15.[Cl-]
Title of publication	Dehydrogenation, disproportionation and transfer hydrogenation reactions of formic acid catalyzed by molybdenum hydride compounds
Authors of publication	Neary, Michelle C.; Parkin, Gerard
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	3
Pages of publication	1859
a	11.8282 ± 0.0014 Å
b	12.449 ± 0.0015 Å
c	13.6005 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2002.7 ± 0.4 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0926
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.0949
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518545.cif
133113	2015-03-06	cif/ Updating files of 1518545 Original log message: Adding full bibliography for 1518545.cif.	1518545.cif
129663	2015-01-15	cif/ Adding structures of 1518545 via cif-deposit CGI script.	1518545.cif