Information card for entry 4312929

Structure parameters

• Formula: C52 H42 Mo2 N2 O8 P2
• Calculated formula: C52 H42 Mo2 N2 O8 P2
• SMILES: C12[P]([Mo]([N](c3c(cc(cc3C)C)C)=C1[P]([Mo]([N]=2c1c(cc(cc1C)C)C)(C#[O])(C#[O])(C#[O])C#[O])(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O])(c1ccccc1)c1ccccc1
• 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: 22.1781 ± 0.0012 Å
• b: 11.6526 ± 0.0006 Å
• c: 20.267 ± 0.0011 Å
• α: 90°
• β: 113.403 ± 0.004°
• γ: 90°
• Cell volume: 4806.8 ± 0.5 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No