Information card for entry 4309453

Structure parameters

• Formula: C185 H226 N36 Ni12 O54
• Calculated formula: C185 H156 N36 Ni12 O54
• Title of publication: Synthesis and Structural Characterization of a Nonplanar Neutral [36]Metallacrown-12 Nickel Compound [Ni(C13H9N3O2)(CH3OH)]12
• Authors of publication: Yan Bai; Dong-bin Dang; Chun-ying Duan; You Song; Qing-jin Meng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 5972 - 5974
• a: 20.095 ± 0.019 Å
• b: 24.17 ± 0.02 Å
• c: 24.02 ± 0.02 Å
• α: 90°
• β: 103.06 ± 0.02°
• γ: 90°
• Cell volume: 11365 ± 17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1733
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No