Information card for entry 7024763

Structure parameters

• Formula: C22 H49 Cl2 N5 Ni O10
• Calculated formula: C22 H49 Cl2 N5 Ni O10
• SMILES: [Ni]1234([NH]5C(C[C@H]([NH]4CC[NH]1C(C[C@H]([NH]3CC5)C)(C)C)C)(C)C)[O]=C(O2)[C@@H](CC(C)C)[NH3+].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Chiral resolution of a racemic macrocyclic complex by recognition of one enantiomer over the other: structures and DFT calculations.
• Authors of publication: Ou, Guang-Chuan; Wang, Zi-Zhou; Yang, Li-Zi; Zhao, Cun-Yuan; Lu, Tong-Bu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 18
• Pages of publication: 4274 - 4279
• a: 13.3805 ± 0.0007 Å
• b: 13.3805 ± 0.0007 Å
• c: 17.612 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3153.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No