Information card for entry 4069321

Structure parameters

• Formula: C43 H66 N3 O2 Y
• Calculated formula: C43 H66 N3 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)[N](c1c(C4)cccc1)(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: 11.7416 ± 0.0004 Å
• b: 20.4043 ± 0.0007 Å
• c: 17.4481 ± 0.0005 Å
• α: 90°
• β: 100.166 ± 0.002°
• γ: 90°
• Cell volume: 4114.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No