Information card for entry 4322631

Structure parameters

• Formula: C19 H17 B Mo N6 O2 S2
• Calculated formula: C19 H17 B Mo N6 O2 S2
• SMILES: [Mo]1234(=O)(SC1=C(C(=O)S2)c1ccc(cc1)C)[n]1n(ccc1)[BH](n1[n]3ccc1)n1[n]4ccc1
• Title of publication: A Thioketene Complex of Molybdenum(IV): Crystal Structure of [Mo{η2-κ(C,S),σ-κ(S')- SCCRC(O)S}(O){HB(pz)3}] (R = C6H4Me-4, pz = Pyrazol-1-yl)
• Authors of publication: Anthony F. Hill; John M. Malget; Andrew J. P. White; David J. Williams
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 598 - 600
• a: 9.417 ± 0.003 Å
• b: 10.337 ± 0.004 Å
• c: 11.554 ± 0.004 Å
• α: 83.38 ± 0.03°
• β: 83.21 ± 0.03°
• γ: 77.1 ± 0.03°
• Cell volume: 1084 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0672
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.1649
• Weighted residual factors for significantly intense reflections: 0.1268
• Goodness-of-fit parameter for all reflections: 1.044
• Goodness-of-fit parameter for significantly intense reflections: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No