Information card for entry 7201284

Structure parameters

• Formula: C31 H24 N4 Ni O7 S
• Calculated formula: C31 H24 N4 Ni O7 S
• SMILES: [Ni]12(OC(=O)c3cc(S(=O)(=O)[O-])ccc3)([OH2])([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.O
• Title of publication: Synthesis, supramolecular structures and catalytic properties of nickel(II) 3-sulfobenzoate complexes with chelating amine ligands
• Authors of publication: Miao, Xiao-He; Zhu, Long-Guan
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 2500
• a: 8.5583 ± 0.0007 Å
• b: 11.69 ± 0.0009 Å
• c: 16.026 ± 0.0013 Å
• α: 69.982 ± 0.001°
• β: 78.52 ± 0.001°
• γ: 78.349 ± 0.001°
• Cell volume: 1460.7 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1843
• Weighted residual factors for all reflections included in the refinement: 0.1936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No