Information card for entry 4343247

Structure parameters

• Common name: [Tp(iPr)MoO(O,S-C6H4)]
• Formula: C26 H35 B Mo N7 O2 S
• Calculated formula: C26 H35 B Mo N7 O2 S
• SMILES: [Mo]123(Sc4c(O1)cccc4)(=O)[n]1n([BH](n4[n]2c(cc4)C(C)C)n2[n]3c(cc2)C(C)C)ccc1C(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: 15.857 ± 0.004 Å
• b: 8.926 ± 0.002 Å
• c: 21.669 ± 0.005 Å
• α: 90°
• β: 104.875 ± 0.004°
• γ: 90°
• Cell volume: 2964.2 ± 1.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• 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: 0.1749
• Residual factor for significantly intense reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.2015
• Weighted residual factors for all reflections included in the refinement: 0.2436
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No