Information card for entry 4069324

Structure parameters

• Formula: C47 H71 N5 O2 Y
• Calculated formula: C47 H71 N5 O2 Y
• SMILES: [Y]1234(Oc5c(cc(cc5C[N]2(CC[N]3(C)C)Cc2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)NC(=CC(=[NH]4)c1ccccc1CN(C)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: 11.2064 ± 0.0004 Å
• b: 15.2939 ± 0.0005 Å
• c: 16.0307 ± 0.0006 Å
• α: 115.518 ± 0.002°
• β: 91.676 ± 0.002°
• γ: 111.069 ± 0.002°
• Cell volume: 2257.74 ± 0.15 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: 0.0903
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No