Information card for entry 4000684

Structure parameters

• Formula: C22 H28 N5 Na O4 S2
• Calculated formula: C22 H28 N5 Na O4 S2
• SMILES: C(=O)(c1nc(Nc2ccc(cc2)C)nc(Nc2ccc(cc2)C)n1)[O-].CS(C)=O.CS(C)=O.[Na+]
• Title of publication: A New Class of Selective Low-Molecular-Weight Gelators Based on Salts of Diaminotriazinecarboxylic Acids
• Authors of publication: Olivier LeBel; Marie-Eve Perron; Thierry Maris; Sylvia F. Zalzal; Antonio Nanci; James D. Wuest
• Journal of publication: Chem. Mater.
• Year of publication: 2006
• Journal volume: 16
• Pages of publication: 3616 - 3626
• 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