Information card for entry 4336626

Structure parameters

• Formula: C36 H36 N6 Ti
• Calculated formula: C36 H36 N6 Ti
• SMILES: [Ti]123([n]4ccc(cc4c4cc(cc[n]14)C)C)([n]1ccc(cc1c1cc(cc[n]21)C)C)[n]1ccc(cc1c1cc(cc[n]31)C)C
• 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: 11.763 ± 0.002 Å
• b: 18.532 ± 0.004 Å
• c: 14.613 ± 0.003 Å
• α: 90°
• β: 109.727 ± 0.003°
• γ: 90°
• Cell volume: 2998.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0958
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.2419
• Weighted residual factors for all reflections included in the refinement: 0.2507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No