Information card for entry 4331995

Structure parameters

• Formula: C18 H20 N2 Na2 O10 S2
• Calculated formula: C18 H20 N2 Na2 O10 S2
• SMILES: S(=O)(=O)([O-])c1cc(S(=O)(=O)[O-])cc2C=CC(=O)C(=N\Nc3ccccc3)/c12.[Na+].[Na+].O.O.OCC
• 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: 9.5614 ± 0.0006 Å
• b: 11.4554 ± 0.001 Å
• c: 20.533 ± 0.0018 Å
• α: 90°
• β: 93.417 ± 0.002°
• γ: 90°
• Cell volume: 2245 ± 0.3 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No