Information card for entry 4060037

Structure parameters

• Chemical name: [Ti(N-t-Bu){(2-C5H4N)CH2N{2-O-3,5-C6H3(t-Bu)2}2}(py)]
• Formula: C57 H76 N4 O2 Ti
• Calculated formula: C57 H76 N4 O2 Ti
• SMILES: [Ti]123([n]4c(C[N]1(Cc1c(O2)c(C(C)(C)C)cc(c1)C(C)(C)C)Cc1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)cccc4)(=NC(C)(C)C)[n]1ccccc1.c1ccccc1.c1ccccc1
• 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: 10.905 ± 0.0002 Å
• b: 15.6222 ± 0.0003 Å
• c: 16.7849 ± 0.0004 Å
• α: 98.2396 ± 0.0007°
• β: 106.521 ± 0.0008°
• γ: 102.924 ± 0.0009°
• Cell volume: 2605.6 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No