Information card for entry 4060040

Structure parameters

• Formula: C50 H73 N3 O2 Ti
• Calculated formula: C50 H73 N3 O2 Ti
• SMILES: [Ti]12(Oc3c(cc(cc3C[N]2(Cc2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)CCC)C(C)(C)C)C(C)(C)C)(=Nc1c(cccc1C(C)C)C(C)C)[n]1ccccc1
• Title of publication: Synthesis, Structures, and Reactions of Titanium, Scandium, and Yttrium Complexes of Diamino-bis(phenolate) Ligands: Monomeric, Dimeric, Neutral, Cationic, and Multiply Bonded Derivatives
• Authors of publication: Catherine L. Boyd; Thierry Toupance; Ben R. Tyrrell; Benjamin D. Ward; Claire R. Wilson; Andrew R. Cowley; Philip Mountford
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Pages of publication: 309 - 330
• a: 11.4403 ± 0.0002 Å
• b: 16.7426 ± 0.0002 Å
• c: 25.1924 ± 0.0003 Å
• α: 90°
• β: 90.977 ± 0.0006°
• γ: 90°
• Cell volume: 4824.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections included in the refinement: 0.0489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No