Information card for entry 2228349

Structure parameters

• Chemical name: Bis(4-hydroxybenzonitrileato)[hydrotris(3,5- dimethylpyrazolyl)borato]nitrosylmolybdenum(II)‒4-hydroxybenzonitrile‒ dichloromethane (1/1/1)
• Formula: C37 H37 B Cl2 Mo N10 O4
• Calculated formula: C37 H37 B Cl2 Mo N10 O4
• SMILES: [Mo]12(Oc3ccc(cc3)C#N)(Oc3ccc(cc3)C#N)([n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)N=O.ClCCl.Oc1ccc(C#N)cc1
• Title of publication: Bis(4-cyanophenolato)[hydrotris(3,5-dimethylpyrazolyl)borato]nitrosylmolybdenum(II)‒4-hydroxybenzonitrile‒dichloromethane (1/1/1)
• Authors of publication: Kassim, Mohammad B.; McCleverty, Jon A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: m1541 - m1542
• a: 11.9792 ± 0.0019 Å
• b: 12.63 ± 0.002 Å
• c: 12.891 ± 0.002 Å
• α: 90.12 ± 0.003°
• β: 92.459 ± 0.003°
• γ: 94.3 ± 0.003°
• Cell volume: 1943.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1075
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes