Information card for entry 4331993

Structure parameters

• Formula: C32 H52 Ba2 N4 O30 S4
• Calculated formula: C32 H52 Ba2 N4 O30 S4
• SMILES: [Ba]1([OH2])([OH2])([OH2])([O]=S(O[Ba]([OH2])([OH2])([OH2])([O]=S(=O)(O1)c1cc(S(=O)(=O)[O-])c2c(c1)C=CC(=O)/C2=N/Nc1ccccc1)([OH2])([OH2])([OH2])[OH2])(=O)c1cc(S(=O)(=O)[O-])c2c(c1)C=CC(=O)C\2=N/Nc1ccccc1)([OH2])([OH2])([OH2])[OH2].O.O
• Title of publication: Supramolecuar Motifs in s-Block Metal-Bound Sulfonated Monoazo Dyes: The Case of Orange G
• Authors of publication: Kennedy, Alan R.; Kirkhouse, Jennifer B. A.; Whyte, Lynda
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 7
• Pages of publication: 2965 - 2971
• a: 8.6114 ± 0.0007 Å
• b: 11.0894 ± 0.0011 Å
• c: 14.6066 ± 0.0015 Å
• α: 74.033 ± 0.005°
• β: 78.275 ± 0.005°
• γ: 69.825 ± 0.006°
• Cell volume: 1249.7 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.082
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No