Information card for entry 4082668

Structure parameters

• Common name: 13181a
• Formula: C56 H54 B Mo N3 O5 P2
• Calculated formula: C56 H54 B Mo N3 O5 P2
• SMILES: [Mo]1(C#[O])(C#[O])(C#[O])(C#[N]c2ccccc2N(=O)=O)[P](c2ccccc2)(c2ccccc2)C[B](c2ccccc2)(c2ccccc2)C[P]1(c1ccccc1)c1ccccc1.[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: 12.6111 ± 0.0003 Å
• b: 16.9866 ± 0.0006 Å
• c: 23.054 ± 0.0007 Å
• α: 90°
• β: 96.124 ± 0.002°
• γ: 90°
• Cell volume: 4910.4 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1101
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No