Information card for entry 7108641

Structure parameters

• Formula: C64 H56 Ca N6 O4
• Calculated formula: C64 H56 Ca N6 O4
• SMILES: [Ca]1234(N(c5ccccc5C5OC[C@@H]([N]1=5)Cc1ccccc1)c1ccccc1C1OC[C@@H]([N]2=1)Cc1ccccc1)N(c1ccccc1C1OC[C@@H]([N]3=1)Cc1ccccc1)c1ccccc1C1OC[C@@H]([N]4=1)Cc1ccccc1
• Title of publication: Calcium amido-bisoxazoline complexes in asymmetric hydroamination/cyclisation catalysis
• Authors of publication: Tracy D. Nixon; Benjamin D. Ward
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 11790
• a: 9.685 ± 0.002 Å
• b: 20.844 ± 0.004 Å
• c: 13.606 ± 0.002 Å
• α: 90°
• β: 108.383 ± 0.003°
• γ: 90°
• Cell volume: 2606.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No