Crystallography Open Database

Information card for entry 4129241

Preview

Coordinates	4129241.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(cyclo-P3)Mo(OCy)3(HN[i-Pr]Ar)
Formula	C29 H50 Mo N O3 P3
Calculated formula	C29 H50 Mo N O3 P3
SMILES	[Mo]12(P3P1P23)(OC1CCCCC1)(OC1CCCCC1)(OC1CCCCC1)[NH](c1cc(cc(c1)C)C)C(C)C
Title of publication	Mechanism of white phosphorus activation by three-coordinate molybdenum(III) complexes: a thermochemical, kinetic, and quantum chemical investigation.
Authors of publication	Stephens, Frances H.; Johnson, Marc J. A.; Cummins, Christopher C.; Kryatova, Olga P.; Kryatov, Sergey V.; Rybak-Akimova, Elena V; McDonough, J. Eric; Hoff, Carl D.
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Journal issue	43
Pages of publication	15191 - 15200
a	11.087 ± 0.002 Å
b	15.273 ± 0.003 Å
c	19.948 ± 0.004 Å
α	90°
β	97.973 ± 0.003°
γ	90°
Cell volume	3345.2 ± 1.1 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.058
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1.374
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
240011 (current)	2019-11-25	cif/ Adding structures of 4129241 via cif-deposit CGI script.	4129241.cif