Information card for entry 7103733

Structure parameters

• Formula: C53 H77 N4 Ti
• Calculated formula: C53 H77 N4 Ti
• SMILES: [Ti]1([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)(Nc1c(cccc1C(C)C)C(C)C)Nc1c(cccc1C(C)C)C(C)C
• Title of publication: Snapshots of an oxidatively induced alpha-hydrogen abstraction reaction to prepare a terminal and four-coordinate titanium imide
• Authors of publication: Daniel Mindiola; Falguni Basuli; John C. Huffman
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2003
• a: 11.3389 ± 0.0014 Å
• b: 11.7121 ± 0.0015 Å
• c: 20.01 ± 0.002 Å
• α: 90.265 ± 0.003°
• β: 95.72 ± 0.003°
• γ: 115.017 ± 0.003°
• Cell volume: 2392.9 ± 0.5 ų
• Cell temperature: 138 ± 2 K
• Ambient diffraction temperature: 138 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1173
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No