Information card for entry 4303121

Structure parameters

• Formula: C24 H36 F12 N2 O4 Zr
• Calculated formula: C24 H36 F12 N2 O4 Zr
• SMILES: [Zr]123(OC(C[N]43[C@H]([C@H]3[N]2(CCC3)CC(O1)(C(F)(F)F)C(F)(F)F)CCC4)(C(F)(F)F)C(F)(F)F)(OC(C)(C)C)OC(C)(C)C
• Title of publication: 2,2'-Bipyrrolidine versus 1,2-Diaminocyclohexane as Chiral Cores for Helically Wrapping Diamine-Diolate Ligands
• Authors of publication: Ekaterina Sergeeva; Jacob Kopilov; Israel Goldberg; Moshe Kol
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 8075 - 8077
• a: 9.9164 ± 0.0002 Å
• b: 16.7575 ± 0.0003 Å
• c: 18.6842 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3104.83 ± 0.11 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No