Information card for entry 4082664

Structure parameters

• Common name: 13145a
• Formula: C49 H50 B Mo N O5 P2 S
• Calculated formula: C49 H50 B Mo N O5 P2 S
• SMILES: [Mo]1([S](=O)=O)([P](c2ccccc2)(c2ccccc2)C[B](c2ccccc2)(c2ccccc2)C[P]1(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O].[N+]12(CCCC1)CCCC2
• Title of publication: Group VI Metal Carbonyl Complexes of Bis((diphenylphosphino)methyl)diphenylborate and an Assessment of Their Utility for Template Ligand Syntheses
• Authors of publication: Fischer, Paul J.; Avena, Laura; Bohrmann, Trent D.; Neary, Michelle C.; Putka, Grace K.; Sullivan, Kevin P.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 5
• Pages of publication: 1300
• a: 10.9079 ± 0.0005 Å
• b: 13.0592 ± 0.0005 Å
• c: 16.4818 ± 0.0007 Å
• α: 90°
• β: 107.951 ± 0.003°
• γ: 90°
• Cell volume: 2233.52 ± 0.17 ų
• Cell temperature: 148 ± 2 K
• Ambient diffraction temperature: 148 ± 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: 0.0663
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No