Information card for entry 4343248

Structure parameters

• Common name: [Tp(iPr)MoO(OC6H3Bu)(MeCN)].MeCN
• Formula: C32 H47 B Mo N8 O2
• Calculated formula: C32 H47 B Mo N8 O2
• SMILES: [Mo]12(=O)([N]#CC)(Oc3ccccc3C(C)(C)C)[n]3n([BH](n4[n]1c(cc4)C(C)C)n1[n]2c(cc1)C(C)C)ccc3C(C)C.N#CC
• Title of publication: d(1) Oxosulfido-Mo(V) Compounds: First Isolation and Unambiguous Characterization of an Extended Series.
• Authors of publication: Doonan, Christian J.; Gourlay, Craig; Nielsen, David J.; Ng, Victor W. L.; Smith, Paul D.; Evans, David J.; George, Graham N.; White, Jonathan M.; Young, Charles G.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 13
• Pages of publication: 6386 - 6396
• a: 12.446 ± 0.003 Å
• b: 12.235 ± 0.002 Å
• c: 23.269 ± 0.005 Å
• α: 90°
• β: 100.05 ± 0.03°
• γ: 90°
• Cell volume: 3489 ± 1.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1061
• Residual factor for significantly intense reflections: 0.0953
• Weighted residual factors for significantly intense reflections: 0.2289
• Weighted residual factors for all reflections included in the refinement: 0.2418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No