Information card for entry 4319262

Structure parameters

• Formula: C28 H58 Mo N2 S6
• Calculated formula: C28 H58 Mo N2 S6
• SMILES: [Mo]123(SC(=C(S1)C)C)(SC(=C(S2)C)C)SC(=C(S3)C)C.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Electron Distribution in the Nonclassical Bis(dithiolene) Electron Transfer Series [M(CO)2(S2C2Me2)2]0/1-/2- (M = Mo, W): Assessment by Structural, Spectroscopic, and Density Functional Theory Results
• Authors of publication: Dmitry V. Fomitchev; Booyong S. Lim; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 645 - 654
• a: 15.7148 ± 0.0008 Å
• b: 12.7621 ± 0.0007 Å
• c: 18.5212 ± 0.001 Å
• α: 90°
• β: 103.517 ± 0.001°
• γ: 90°
• Cell volume: 3611.6 ± 0.3 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No