Information card for entry 4334872

Structure parameters

• Formula: C38 H44 Mo P2
• Calculated formula: C38 H44 Mo P2
• SMILES: [Mo]1234567([CH2]=[C]1([C]2(=[CH2]3)C)C)([CH2]=[C]4([C]5(=[CH2]6)C)C)[P](CC[P]7(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Molybdenum 17- and 18-Electron Bis- and Tris(Butadiene) Complexes: Electronic Structures, Spectroscopic Properties, and Oxidative Ligand Substitution Reactions
• Authors of publication: Gerald C. Stephan; Christian Näther; Gerhard Peters; Felix Tuczek
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 5931 - 5942
• a: 9.7111 ± 0.0006 Å
• b: 12.4543 ± 0.0006 Å
• c: 26.2801 ± 0.0019 Å
• α: 90°
• β: 91.701 ± 0.008°
• γ: 90°
• Cell volume: 3177 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• 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: 0.0332
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No