Information card for entry 4336633

Structure parameters

• Formula: C31 H24 Cl2 F7 N6 P W
• Calculated formula: C31 H24 Cl2 F7 N6 P W
• SMILES: [W]1234(F)([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: 15.3478 ± 0.0013 Å
• b: 18.0554 ± 0.0009 Å
• c: 11.7524 ± 0.001 Å
• α: 90°
• β: 109.264 ± 0.007°
• γ: 90°
• Cell volume: 3074.4 ± 0.4 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: 0.0622
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No