Information card for entry 4508820

Structure parameters

• Formula: C21 H20 Cl N O2
• Calculated formula: C21 H20 Cl N O2
• SMILES: Clc1ccc(C(=O)[O-])cc1.[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: 11.2663 ± 0.0006 Å
• b: 8.9435 ± 0.0005 Å
• c: 18.7571 ± 0.001 Å
• α: 90°
• β: 105.926 ± 0.001°
• γ: 90°
• Cell volume: 1817.43 ± 0.17 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No