Information card for entry 4301535

Structure parameters

• Chemical name: (diisopropyldithiophosphinato){hydrotris(3- isopropylpyrazol-1-yl)borato}oxomolybdenum(IV)
• Formula: C24 H42 B Mo N6 O P S2
• Calculated formula: C24 H42 B Mo N6 O P S2
• SMILES: C(C)(C)P1(C(C)C)=[S][Mo]23([n]4c(ccn4[BH](n4ccc(C(C)C)[n]24)n2ccc(C(C)C)[n]32)C(C)C)(=O)S1
• Title of publication: Synthesis and Characterization of TpiPrMoO(S2PR2) (R = Pri, Ph, OEt, OPri, (-)-Mentholate) and {HB(OMe)(Pripz)2}MoO(S2PPri2), Including Isomers of Known 1,2-Borotropically-Shifted Complexes
• Authors of publication: Charles G. Young; Michael S. Malarek; David J. Evans; Christian J. Doonan; Victor Wee Lin Ng; Jonathan M. White
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 1960 - 1966
• a: 9.778 ± 0.005 Å
• b: 10.383 ± 0.005 Å
• c: 16.564 ± 0.007 Å
• α: 73.025 ± 0.009°
• β: 85.256 ± 0.009°
• γ: 74.028 ± 0.009°
• Cell volume: 1546.3 ± 1.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 0.82
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No