Information card for entry 7024760

Structure parameters

• Formula: C16 H38 Cl2 N4 Ni O9
• Calculated formula: C16 H36 Cl2 N4 Ni O9
• SMILES: [Ni]123[NH]4CC[NH]2[C@@H](CC([NH]1CC[NH]3[C@H](C)CC4(C)C)(C)C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=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: 9.0136 ± 0.0014 Å
• b: 13.371 ± 0.002 Å
• c: 10.3537 ± 0.0016 Å
• α: 90°
• β: 107.859 ± 0.002°
• γ: 90°
• Cell volume: 1187.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No