Information card for entry 4069317

Structure parameters

• Formula: C39 H59 Cl N3 O2 Ti
• Calculated formula: C39 H59 Cl N3 O2 Ti
• SMILES: [Ti]123(Cl)(Oc4c(C[N]3(Cc3cc(C(C)(C)C)cc(c3O1)C(C)(C)C)CC[N]2(C)C)cc(cc4C(C)(C)C)C(C)(C)C)[n]1ccccc1
• 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: 16.634 ± 0.007 Å
• b: 17.251 ± 0.006 Å
• c: 15.664 ± 0.004 Å
• α: 90°
• β: 117.842 ± 0.017°
• γ: 90°
• Cell volume: 3975 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1517
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No