Information card for entry 4301538

Structure parameters

• Chemical name: (diisopropyldithiophosphinato){hydrobis(isopropyl- pyrazol-1-yl)(methoxy)borato}oxomolybdenum(IV)
• Formula: C19 H36 B Mo N4 O2 P S2
• Calculated formula: C19 H36 B Mo N4 O2 P S2
• SMILES: [Mo]123([S]=P(C(C)C)(S1)C(C)C)(=O)[O]([BH](n1[n]2c(cc1)C(C)C)n1[n]3c(cc1)C(C)C)C
• 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: 10.6095 ± 0.0005 Å
• b: 14.9183 ± 0.0008 Å
• c: 34.4581 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5453.9 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 8
• 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: 0.0517
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No