Information card for entry 4320679

Structure parameters

• Formula: C35 H59 N9 Ti
• Calculated formula: C35 H59 N9 Ti
• SMILES: [Ti]123([n]4n1c(cc4C(C)(C)C)C(C)(C)C)([n]1n2c(cc1C(C)(C)C)C(C)(C)C)([n]1n3c(cc1C(C)(C)C)C(C)(C)C)n1ncnc1
• Title of publication: Early Transition Metal Complexes Containing 1,2,4-Triazolato and Tetrazolato Ligands: Synthesis, Structure, and Molecular Orbital Studies
• Authors of publication: Carlos Yélamos; Karl R. Gust; Anwar G. Baboul; Mary Jane Heeg; H. Bernhard Schlegel; Charles H. Winter
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 6451 - 6462
• a: 10.5765 ± 0.0005 Å
• b: 19.5647 ± 0.0009 Å
• c: 19.4647 ± 0.0009 Å
• α: 90°
• β: 98.77 ± 0.001°
• γ: 90°
• Cell volume: 3980.7 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.095
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections: 0.1543
• Weighted residual factors for significantly intense reflections: 0.1382
• Goodness-of-fit parameter for all reflections: 0.891
• Goodness-of-fit parameter for significantly intense reflections: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No