Information card for entry 2214783

Structure parameters

• Chemical name: Aquabis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N'</i>)[2,4,6-\ tris(4-sulfonatophenylamino)-1,3,5-triazin-1-ium-κ<i>O</i>]nickel(II) dihydrate
• Formula: C45 H38 N10 Ni O12 S3
• Calculated formula: C45 H38 N10 Ni O12 S3
• SMILES: [Ni]12(OS(=O)(=O)c3ccc(Nc4nc(nc([nH+]4)Nc4ccc(S(=O)(=O)[O-])cc4)Nc4ccc(S(=O)(=O)[O-])cc4)cc3)([OH2])([n]3c4c5[n]1cccc5ccc4ccc3)[n]1c3c4[n]2cccc4ccc3ccc1.O.O
• Title of publication: Aquabis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')[2,4,6-tris(4-sulfonatophenylamino)-1,3,5-triazin-1-ium-κ<i>O</i>]nickel(II) dihydrate
• Authors of publication: Yun-Fang Yu; Yong-Qin Wei; Ke-Chen Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: m2119 - m2119
• a: 8.256 ± 0.002 Å
• b: 11.684 ± 0.003 Å
• c: 24.086 ± 0.007 Å
• α: 76.134 ± 0.007°
• β: 84.875 ± 0.01°
• γ: 75.718 ± 0.006°
• Cell volume: 2184.9 ± 1 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: 0.0657
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes