Information card for entry 4511518

Structure parameters

• Formula: C21 H20 N2 O4
• Calculated formula: C21 H20 N2 O4
• SMILES: [NH2+](Cc1ccccc1)Cc1ccccc1.N(=O)(=O)c1ccc(C(=O)[O-])cc1
• Title of publication: Cation-Induced Supramolecular Isomerism in the Hydrogen-Bonded Network of Secondary Ammonium Monocarboxylate Salts: A New Class of Organo Gelator and Their Structures
• Authors of publication: Trivedi, Darshak R.; Dastidar, Parthasarathi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 2114
• a: 11.6184 ± 0.0009 Å
• b: 8.7812 ± 0.0007 Å
• c: 19.5406 ± 0.0014 Å
• α: 90°
• β: 107.604 ± 0.004°
• γ: 90°
• Cell volume: 1900.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0431
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No