Crystallography Open Database

Information card for entry 7043059

Preview

Coordinates	7043059.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H88 Mo N2 O S4
Calculated formula	C56 H88 Mo N2 O S4
SMILES	[Mo]12(SC(=CS1)c1cc3ccccc3cc1)(SC=C(S2)c1cc2ccccc2cc1)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Synthesis, characterization and oxygen atom transfer reactivity of a pair of Mo(IV)O- and Mo(VI)O2-enedithiolate complexes ‒ a look at both ends of the catalytic transformation
Authors of publication	Ghosh, Ashta Chandra; Samuel, Prinson P.; Schulzke, Carola
Journal of publication	Dalton Trans.
Year of publication	2017
a	14.281 ± 0.003 Å
b	14.491 ± 0.003 Å
c	27.124 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	5613 ± 2 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
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	0.0362
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.069
Weighted residual factors for all reflections included in the refinement	0.0706
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
196891 (current)	2017-05-23	cif/ Adding structures of 7043059 via cif-deposit CGI script.	7043059.cif