Information card for entry 4312928

Structure parameters

• Formula: C48 H42 Mo N2 O4 P2
• Calculated formula: C48 H42 Mo N2 O4 P2
• SMILES: [Mo]1([P](/C(=N/c2c(cc(cc2C)C)C)C(P(c2ccccc2)c2ccccc2)=[N]1c1c(cc(cc1C)C)C)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Metal Complexes with 2,3-Bis(diphenylphosphino)-1,4-diazadiene Ligands: Synthesis, Structures, and an Intramolecular Metal-Mediated [4 + 2] Cycloaddition Employing a Benzene Ring as a Dienophile
• Authors of publication: Dirk Walther; Stefan Liesicke; Lars Böttcher; Reinald Fischer; Helmar Görls; Gavin Vaughan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 625 - 632
• a: 9.8386 ± 0.0002 Å
• b: 21.422 ± 0.0005 Å
• c: 20.0408 ± 0.0003 Å
• α: 90°
• β: 95.692 ± 0.001°
• γ: 90°
• Cell volume: 4203.02 ± 0.14 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No