Information card for entry 4314346

Structure parameters

• Formula: C18 H42 Mo2 N2 O2 S6
• Calculated formula: C18 H42 Mo2 N2 O2 S6
• SMILES: [Mo]12(S[Mo]3(S1)(SC=CS3)=O)(SS2)=O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Novel Mo(V)-Dithiolene Compounds: Characterization of Nonsymmetric Dithiolene Complexes by Electrospray Ionization Mass Spectrometry
• Authors of publication: Rémi Dessapt; Corine Simonnet-Jégat; Alain Mallard; Hélène Lavanant; Jérôme Marrot; Francis Sécheresse
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 6425 - 6431
• a: 13.3148 ± 0.0001 Å
• b: 15.7467 ± 0.0004 Å
• c: 28.4108 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5956.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1367
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No