Crystallography Open Database

Information card for entry 4315860

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Coordinates	4315860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H53 Mo N O9 S4 Si
Calculated formula	C29 H53 Mo N O10 S4 Si
SMILES	[Mo]12(SC(=C(S1)C(=O)OC)C(=O)OC)(SC(=C(S2)C(=O)OC)C(=O)OC)(=O)O[Si](C(C)C)(C(C)C)C(C)C.[N+](CC)(CC)(CC)CC
Title of publication	Monooxomolybdenum(VI) Complexes Possessing Olefinic Dithiolene Ligands: Probing Mo-S Covalency Contributions to Electron Transfer in Dimethyl Sulfoxide Reductase Family Molybdoenzymes
Authors of publication	Hideki Sugimoto; Susumu Tatemoto; Koichiro Suyama; Hiroyuki Miyake; Regina P. Mtei; Shinobu Itoh; Martin L. Kirk
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	5368 - 5370
a	9.394 ± 0.005 Å
b	11.937 ± 0.006 Å
c	18.151 ± 0.01 Å
α	97.052 ± 0.004°
β	95.998 ± 0.007°
γ	100.549 ± 0.006°
Cell volume	1969 ± 1.8 Å³
Cell temperature	110.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for all reflections included in the refinement	0.134
Goodness-of-fit parameter for all reflections included in the refinement	1.225
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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