Information card for entry 2211781

Structure parameters

• Chemical name: Aquabis(1,10-phenanthroline)(4,4'-sulfonyldibenzoato)nickel(II) dihydrate
• Formula: C38 H30 N4 Ni O9 S
• Calculated formula: C38 H30 N4 Ni O9 S
• SMILES: [Ni]12(OC(=O)c3ccc(S(=O)(=O)c4ccc(cc4)C(=O)[O-])cc3)([OH2])([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.O.O
• Title of publication: Aquabis(1,10-phenanthroline)(4,4'-sulfonyldibenzoato)nickel(II) dihydrate
• Authors of publication: Wu, Hao-Han; Lian, Fen-Yan; Yuan, Da-Qiang; Hong, Mao-Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: m67 - m69
• a: 8.8457 ± 0.001 Å
• b: 12.4789 ± 0.0014 Å
• c: 16.673 ± 0.002 Å
• α: 105.894 ± 0.004°
• β: 105.091 ± 0.004°
• γ: 91.836 ± 0.005°
• Cell volume: 1698.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0841
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes