Information card for entry 4331992

Structure parameters

• Formula: C16 H26 N2 O15 S2 Sr
• Calculated formula: C16 H26 N2 O15 S2 Sr
• SMILES: [Sr]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])OS(=O)(=O)c1cc(S(=O)(=O)[O-])c2c(c1)C=CC(=O)/C2=N\Nc1ccccc1.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: 8.8032 ± 0.0002 Å
• b: 28.2796 ± 0.0007 Å
• c: 10.3462 ± 0.0002 Å
• α: 90°
• β: 102.552 ± 0.001°
• γ: 90°
• Cell volume: 2514.14 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No