Information card for entry 4117140

Structure parameters

• Formula: C35 H35 Cl F7 Mo N2 P3
• Calculated formula: C35 H35 Cl F7 Mo N2 P3
• SMILES: [Mo]12345(F)(Cl)([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)([cH]1[cH]2[cH]3[cH]4[cH]51)[N]#CC.[P](F)(F)(F)(F)(F)[F-].N#CC
• Title of publication: Stable Mononuclear, 17-Electron Molybdenum(III) Carbonyl Complexes. Synthesis, Structure, Thermal Decomposition, and Cl-Addition Reactions
• Authors of publication: James C. Fettinger; D. Webster Keogh; Rinaldo Poli
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1996
• Journal volume: 118
• Pages of publication: 3617 - 3625
• a: 13.16 ± 0.002 Å
• b: 10.942 ± 0.002 Å
• c: 25.01 ± 0.003 Å
• α: 90°
• β: 95.225 ± 0.01°
• γ: 90°
• Cell volume: 3586.4 ± 1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• 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: 0.043
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections: 0.1198
• Weighted residual factors for significantly intense reflections: 0.1181
• Goodness-of-fit parameter for all reflections: 1.098
• Goodness-of-fit parameter for significantly intense reflections: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No