Crystallography Open Database

Information card for entry 4347549

Preview

Coordinates	4347549.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H44 F6 Mo N2 O9 P2 S2
Calculated formula	C37 H44 F6 Mo N2 O9 P2 S2
SMILES	[Mo]12345([P](c6c([C]75=[CH]2[CH]3=[C]4(c2ccccc2[P]1(C(C)C)C(C)C)C(=O)C7=O)cccc6)(C(C)C)C(C)C)([N]#CC)([N]#CC)C#[O].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
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	11.3464 ± 0.0004 Å
b	21.2519 ± 0.0008 Å
c	17.4117 ± 0.0007 Å
α	90°
β	94.171 ± 0.001°
γ	90°
Cell volume	4187.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.97 K
Number of distinct elements	8
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	0.0495
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0958
Weighted residual factors for all reflections included in the refinement	0.1212
Goodness-of-fit parameter for all reflections included in the refinement	0.592
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.	4347549.cif