Information card for entry 4336634

Structure parameters

• Formula: C22.5 H26 Cl3 Mo N4 O2.5
• Calculated formula: C22.5 H26 Cl3 Mo N4 O2.5
• 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: 8.5901 ± 0.0009 Å
• b: 11.6333 ± 0.0013 Å
• c: 14.163 ± 0.002 Å
• α: 109.056 ± 0.003°
• β: 94.347 ± 0.003°
• γ: 109.704 ± 0.002°
• Cell volume: 1231.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No