Information card for entry 2204144

Structure parameters

• Chemical name: Diaqua(napthalene-2,7-disulfonato)barium(II)
• Formula: C10 H10 Ba O8 S2
• Calculated formula: C10 H10 Ba O8 S2
• SMILES: [Ba+2].[O-]S(=O)(=O)c1cc2c(cc1)ccc(S(=O)(=O)[O-])c2.O.O
• Title of publication: Polymeric diaqua(naphthalene-2,7-disulfonato)barium(II)
• Authors of publication: Huo, Li-Hua; Gao, Shan; Xu, Shi-Xiao; Zhao, Hui; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: m1240 - m1241
• a: 13.298 ± 0.001 Å
• b: 19.333 ± 0.003 Å
• c: 5.359 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1377.7 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes