Information card for entry 4507005

Structure parameters

• Formula: C18 H22 Br2 N2 O4
• Calculated formula: C18 H22 Br2 N2 O4
• SMILES: C(=O)(c1c(cccc1)Br)[O-].C(CC[NH3+])C[NH3+].C(=O)(c1c(cccc1)Br)[O-]
• Title of publication: Supramolecular Synthon Transferability and Gelation by Diprimary Ammonium Monocarboxylate Salts
• Authors of publication: Das, Uttam Kumar; Puranik, Vedavati G.; Dastidar, Parthasarathi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 5864
• a: 12.1274 ± 0.001 Å
• b: 6.7704 ± 0.0005 Å
• c: 13.3758 ± 0.0011 Å
• α: 90°
• β: 110.854 ± 0.003°
• γ: 90°
• Cell volume: 1026.31 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.043
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No