Information card for entry 7016459

Structure parameters

• Formula: C21 H36 N2 Ni O13
• Calculated formula: C21 H36 N2 Ni O13
• Title of publication: C-Branched chiral (racemic) macrocyclic amino acids: structure of their Ni(ii), Zn(ii) and Cu(ii) complexes.
• Authors of publication: Pellico, Daniel; Gómez-Gallego, Mar; Escudero, Rosa; Ramírez-López, Pedro; Oliván, Montserrat; Sierra, Miguel A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 36
• Pages of publication: 9145 - 9153
• a: 10.5486 ± 0.001 Å
• b: 16.11 ± 0.0015 Å
• c: 15.8867 ± 0.0015 Å
• α: 90°
• β: 108.031 ± 0.001°
• γ: 90°
• Cell volume: 2567.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No