Information card for entry 7001501

Structure parameters

• Formula: C44 H78 B4 F16 Mo4 N10 S8
• Calculated formula: C44 H78 B4 F16 Mo4 N10 S8
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C1CN(C(C)C)C2S[Mo]3[S](C=2N1C(C)C)[Mo]1[S](C2N(CCN(C=2S1)C(C)C)C(C)C)[Mo]1[S](C4=C(N(CCN4C(C)C)C(C)C)S1)[Mo]1[S]3C2N(CCN(C=2S1)C(C)C)C(C)C.CC#N.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC
• Title of publication: Synthesis, characterization and structure of a low coordinate desoxomolybdenum cluster stabilized by a dithione ligand
• Authors of publication: Perera, Eranda; Basu, Partha
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 25
• Pages of publication: 5023 - 5028
• a: 9.7098 ± 0.001 Å
• b: 12.6842 ± 0.0013 Å
• c: 13.9239 ± 0.0014 Å
• α: 88.556 ± 0.002°
• β: 79.629 ± 0.002°
• γ: 83.093 ± 0.001°
• Cell volume: 1674.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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 all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No