Crystallography Open Database

Information card for entry 4347550

Preview

Coordinates	4347550.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H38 Cl2 Mo O3 P2
Calculated formula	C31 H38 Cl2 Mo O3 P2
SMILES	[Mo]12345(Cl)(Cl)([P](c6c(cccc6)[C]65=[CH]3[CH]2=[C]4(c2c([P]1(C(C)C)C(C)C)cccc2)C(=O)C6=O)(C(C)C)C(C)C)C#[O]
Title of publication	Modulation of Proton-Coupled Electron Transfer through Molybdenum-Quinonoid Interactions.
Authors of publication	Henthorn, Justin T.; Agapie, Theodor
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	11
Pages of publication	5337 - 5342
a	16.255 Å
b	16.2548 ± 0.001 Å
c	22.2047 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	5867 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.02 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0634
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0868
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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
232374 (current)	2019-11-23	cif/ Adding structures of 4347547, 4347548, 4347549, 4347550 via cif-deposit CGI script.	4347550.cif