Information card for entry 7024761

Structure parameters

• Formula: C22 H49 Cl2 N5 Ni O10
• Calculated formula: C22 H49 Cl2 N5 Ni O10
• 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: 13.4764 ± 0.001 Å
• b: 13.4764 ± 0.001 Å
• c: 17.411 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3162.1 ± 0.6 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: 0.1053
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No