Information card for entry 4060034

Structure parameters

• Chemical name: [Ti{(2-NC5H4)CH2N{CH2(2-O-4,6-C6H2(t-Bu)2)}2}Cl2] . 0.5(CH2Cl2)
• Formula: C36.5 H51 Cl3 N2 O2 Ti
• Calculated formula: C36.5 H51 Cl3 N2 O2 Ti
• SMILES: [Ti]123(Cl)(Cl)[N](Cc4c(O2)c(cc(c4)C(C)(C)C)C(C)(C)C)(Cc2c(O3)c(cc(c2)C(C)(C)C)C(C)(C)C)Cc2[n]1cccc2.ClCCl
• 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: 27.2581 ± 0.0005 Å
• b: 13.1736 ± 0.0003 Å
• c: 24.6155 ± 0.0007 Å
• α: 90°
• β: 122.04 ± 0.0009°
• γ: 90°
• Cell volume: 7492.7 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1096
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections: 0.1139
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9424
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No