Information card for entry 4336632

Structure parameters

• Formula: C31 H24 Cl3 F6 Mo N6 P
• Calculated formula: C31 H24 Cl3 F6 Mo N6 P
• SMILES: Cl[Mo]1234([n]5ccccc5c5cccc([n]15)c1cccc[n]21)[n]1ccccc1c1cccc([n]31)c1cccc[n]41.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Molecular and Electronic Structures of Six-Coordinate "Low-Valent" [M(Mebpy)3]0 (M = Ti, V, Cr, Mo) and [M(tpy)2]0 (M = Ti, V, Cr), and Seven-Coordinate [MoF(Mebpy)3](PF6) and [MX(tpy)2](PF6) (M = Mo, X = Cl and M = W, X = F)
• Authors of publication: Mei Wang; Thomas Weyhermüller; Jason England; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 12763 - 12776
• a: 9.548 ± 0.002 Å
• b: 19.208 ± 0.003 Å
• c: 17.058 ± 0.003 Å
• α: 90°
• β: 92.29 ± 0.02°
• γ: 90°
• Cell volume: 3125.9 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No