Information card for entry 4508813

Structure parameters

• Formula: C21 H20 Br N O2
• Calculated formula: C21 H20 Br N O2
• SMILES: Brc1cc(C(=O)[O-])ccc1.[NH2+](Cc1ccccc1)Cc1ccccc1
• 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: 10.4652 ± 0.0013 Å
• b: 9.2705 ± 0.0012 Å
• c: 19.788 ± 0.003 Å
• α: 90°
• β: 97.522 ± 0.002°
• γ: 90°
• Cell volume: 1903.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0819
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1785
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No