Information card for entry 4069320

Structure parameters

• Formula: C43 H66 N3 O2 Ti
• Calculated formula: C43 H66 N3 O2 Ti
• SMILES: [Ti]1234(Oc5c(cc(cc5C(C)(C)C)C(C)(C)C)C[N]2(Cc2c(O1)c(C(C)(C)C)cc(c2)C(C)(C)C)CC[N]3(C)C)[N](c1ccccc1C4)(C)C
• Title of publication: Diamine Bis(phenolate) M(III) (Y, Ti) Complexes: Synthesis, Structures, and Reactivity
• Authors of publication: Barroso, Sónia; Cui, Jinlan; Carretas, José Manuel; Cruz, Adelaide; Santos, Isabel C.; Duarte, M. Teresa; Telo, João P.; Marques, Noémia; Martins, Ana M.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 12
• Pages of publication: 3449
• a: 10.046 ± 0.004 Å
• b: 11.641 ± 0.005 Å
• c: 18.246 ± 0.008 Å
• α: 99.007 ± 0.017°
• β: 90.674 ± 0.018°
• γ: 104.869 ± 0.018°
• Cell volume: 2033.9 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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 all reflections: 0.1983
• Residual factor for significantly intense reflections: 0.0965
• Weighted residual factors for significantly intense reflections: 0.2223
• Weighted residual factors for all reflections included in the refinement: 0.2879
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No