Information card for entry 7104454

Structure parameters

• Formula: C46 H76 N2 O4 Zr
• Calculated formula: C46 H76 N2 O4 Zr
• SMILES: [Zr]123(Oc4c(C[N]52[C@H]([C@H]2[N]3(CCC2)Cc2cc(cc(c2O1)C(C)(C)C)C(C)(C)C)CCC5)cc(cc4C(C)(C)C)C(C)(C)C)(OC(C)(C)C)OC(C)(C)C
• Title of publication: Salan ligands assembled around chiral bipyrrolidine: predetermination of chirality around octahedral Ti and Zr centres.
• Authors of publication: Sergeeva, Ekaterina; Kopilov, Jacob; Goldberg, Israel; Kol, Moshe
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 21
• Pages of publication: 3053 - 3055
• a: 23.4652 ± 0.0005 Å
• b: 23.4652 ± 0.0005 Å
• c: 15.7143 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7493.3 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No