Information card for entry 4330696

Structure parameters

• Common name: [Ni(SN3)-H2O]
• Formula: C30 H36 N6 Ni O3 S
• Calculated formula: C30 H36 N6 Ni O3 S
• Title of publication: Synthesis of Binucleating Macrocycles and Their Nickel(II) Hydroxo- and Cyano-Bridged Complexes with Divalent Ions: Anatomical Variation of Ligand Features
• Authors of publication: Xiaofeng Zhang; Deguang Huang; Yu-Sheng Chen; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 11017 - 11029
• a: 19.5761 ± 0.0005 Å
• b: 7.8176 ± 0.0002 Å
• c: 22.1213 ± 0.0006 Å
• α: 90°
• β: 108.769 ± 0.001°
• γ: 90°
• Cell volume: 3205.38 ± 0.15 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 6
• 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: 0.1011
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.2069
• Weighted residual factors for all reflections included in the refinement: 0.2483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.39364 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No