Information card for entry 4334873

Structure parameters

• Formula: C52 H48 B F6 Mo P4
• Calculated formula: C52 H48 B F6 Mo P4
• SMILES: [Mo]12([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(F)F.[B](F)(F)(F)[F-]
• 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: 9.8666 ± 0.0005 Å
• b: 22.528 ± 0.0016 Å
• c: 21.175 ± 0.0011 Å
• α: 90°
• β: 92.678 ± 0.006°
• γ: 90°
• Cell volume: 4701.5 ± 0.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No