Information card for entry 4331998

Structure parameters

• Formula: C32 H46 Cs N4 Na3 O27 S4
• Calculated formula: C32 H46 Cs N4 Na3 O27 S4
• SMILES: [Cs+].[Na+].[Na+].[Na+].S(=O)(=O)([O-])c1cc(S(=O)(=O)[O-])cc2C=CC(=O)/C(=N\Nc3ccccc3)c12.O.O.O.O.O.O.S(=O)(=O)([O-])c1cc(S(=O)(=O)[O-])cc2C=CC(=O)/C(=N\Nc3ccccc3)c12.O.O.O.O.O.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: 10.0523 ± 0.0001 Å
• b: 18.4467 ± 0.0004 Å
• c: 25.6764 ± 0.0005 Å
• α: 90°
• β: 92.686 ± 0.001°
• γ: 90°
• Cell volume: 4755.99 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No