Information card for entry 4069316

Structure parameters

• Formula: C44 H77 Cl N2 O4.5 Ti
• Calculated formula: C44 H77 Cl N2 O4.5 Ti
• SMILES: [Ti]123(Cl)(Oc4c(cc(cc4C[N]2(Cc2c(O1)c(C(C)(C)C)cc(c2)C(C)(C)C)CC[N]3(C)C)C(C)(C)C)C(C)(C)C)[O]1CCCC1.O(CC)CC.O(CC)CC
• 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: 9.783 ± 0.0012 Å
• b: 17.268 ± 0.002 Å
• c: 27.901 ± 0.004 Å
• α: 94.657 ± 0.004°
• β: 90.273 ± 0.005°
• γ: 90.228 ± 0.004°
• Cell volume: 4697.7 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1236
• Residual factor for significantly intense reflections: 0.0894
• Weighted residual factors for significantly intense reflections: 0.2351
• Weighted residual factors for all reflections included in the refinement: 0.2496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No