Information card for entry 2014833

Structure parameters

• Chemical name: (η^5^-Cyclopentadienyl)(N,N-dimethyldithiocarbamato-κ^2^S,S')(η^4^- tetrakis(trifluoromethyl)cyclobutadienyl)molybdenum(IV)
• Formula: C16 H11 F12 Mo N S2
• Calculated formula: C16 H11 F12 Mo N S2
• SMILES: [C]12(C(F)(F)F)C3(C(F)(F)F)[Mo]4567892([S]=C(N(C)C)S9)([C]1([C]38C(F)(F)F)C(F)(F)F)[cH]1[cH]5[cH]7[cH]6[cH]41
• Title of publication: (η^5^-Cyclopentadienyl)(<i>N</i>,<i>N</i>-dimethyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>')[η^4^-tetrakis(trifluoromethyl)cyclobutadienyl]molybdenum(IV)
• Authors of publication: Davidson, Jack L.; Jarvie, Alice; Muir, Kenneth W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: m209 - m210
• a: 8.918 ± 0.001 Å
• b: 12.185 ± 0.001 Å
• c: 9.809 ± 0.002 Å
• α: 90°
• β: 106.28 ± 0.01°
• γ: 90°
• Cell volume: 1023.2 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes