Information card for entry 2016134

Structure parameters

• Chemical name: Poly[[hexaaquabis[μ~4~-2-hydroxy-4- (4-sulfonatophenyldiazenyl)benzoato]dibarium(II)] 4,4'-bipyridine solvate]
• Formula: C36 H36 Ba2 N6 O18 S2
• Calculated formula: C36 H36 Ba2 N6 O18 S2
• SMILES: C(=O)(c1c(ccc(c1)N=Nc1ccc(S(=O)(=O)[O-])cc1)O)[O-].[Ba+2].n1ccc(c2ccncc2)cc1.O.O.O.C(=O)(c1c(ccc(c1)N=Nc1ccc(S(=O)(=O)[O-])cc1)O)[O-].[Ba+2].O.O.O
• Title of publication: Poly[[hexaaquabis[μ~4~-2-hydroxy-5-(4-sulfonatophenyldiazenyl)benzoato]dibarium(II)] 4,4'-bipyridine solvate]
• Authors of publication: Hong Liu; Zhan-Feng Ju; Wei Li; Jie Zhang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: m413 - m415
• a: 8.2706 ± 0.0016 Å
• b: 8.3878 ± 0.0016 Å
• c: 30.342 ± 0.006 Å
• α: 90°
• β: 93.542 ± 0.002°
• γ: 90°
• Cell volume: 2100.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes