Information card for entry 4001533

Structure parameters

• Formula: C22 H28 N5 Na O4 S2
• Calculated formula: C22 H28 N5 Na O4 S2
• SMILES: Cc1ccc(cc1)Nc1nc(Nc2ccc(cc2)C)nc(n1)C(=O)[O-].[Na]([O]=S(C)C)[O]=S(C)C
• Title of publication: A New Class of Selective Low-Molecular-Weight Gelators Based on Salts of Diaminotriazinecarboxylic Acids
• Authors of publication: Lebel, Olivier; Perron, Marie-Ève; Maris, Thierry; Zalzal, Sylvia F.; Nanci, Antonio; Wuest, James D.
• Journal of publication: Chemistry of Materials
• Year of publication: 2006
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 3616
• a: 15.8524 ± 0.0003 Å
• b: 10.4636 ± 0.0002 Å
• c: 15.8729 ± 0.0003 Å
• α: 90°
• β: 105.021 ± 0.0009°
• γ: 90°
• Cell volume: 2542.93 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0636
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No