Information card for entry 2226696

Structure parameters

• Chemical name: Bis(4-aminobenzenesulfonato)triaquabis(1,10-phenanthroline)neodymium(III) nitrate tetrahydrate
• Formula: C36 H42 N7 Nd O16 S2
• Calculated formula: C36 H42 N7 Nd O16 S2
• SMILES: c1(ccc(cc1)N)S(=O)(=O)O[Nd]12([n]3cccc4ccc5c(c34)[n]1ccc5)([n]1cccc3ccc4ccc[n]2c4c13)(OS(=O)(=O)c1ccc(cc1)N)([OH2])([OH2])[OH2].N(=O)(=O)[O-].O.O.O.O
• Title of publication: Bis(4-aminobenzenesulfonato)triaquabis(1,10-phenanthroline)neodymium(III) nitrate tetrahydrate
• Authors of publication: Ma, Peng; Huang, Miao-Ling; Chen, Kai-Han
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: m833
• a: 17.499 ± 0.0018 Å
• b: 14.2788 ± 0.0015 Å
• c: 16.7045 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4173.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes