Information card for entry 7201287

Structure parameters

• Formula: C67 H71 N15 Ni2 O23 S
• Calculated formula: C67 H69 N15 Ni2 O23 S
• SMILES: [Ni]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.[Ni]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.S(=O)(=O)([O-])c1cc(C(=O)O)ccc1.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O.O.O.O.O.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: 22.7084 ± 0.0012 Å
• b: 13.3203 ± 0.0007 Å
• c: 24.1383 ± 0.0013 Å
• α: 90°
• β: 92.821 ± 0.001°
• γ: 90°
• Cell volume: 7292.6 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0698
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No