Information card for entry 4301537

Structure parameters

• Chemical name: {di{(-)-menthoxy}dithiophosphinato}{hydrotris(3- isopropylpyrazol-1-yl)borato}oxomolybdenum(IV)
• Formula: C38 H66 B Mo N6 O3 P S2
• Calculated formula: C38 H66 B Mo N6 O3 P S2
• SMILES: [Mo]123([S]=P(S1)(O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)(=O)[n]1n([BH](n4[n]2c(cc4)C(C)C)n2[n]3c(cc2)C(C)C)ccc1C(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: 10.3832 ± 0.0006 Å
• b: 17.4346 ± 0.0009 Å
• c: 12.1272 ± 0.0006 Å
• α: 90°
• β: 94.549 ± 0.001°
• γ: 90°
• Cell volume: 2188.4 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No