Information card for entry 4510412

Structure parameters

• Formula: C16 H18 Br N O2
• Calculated formula: C16 H18 Br N O2
• SMILES: O=C([O-])Cc1ccccc1Br.C[C@@H]([NH3+])c1ccccc1
• Title of publication: Crystal Engineering Approach toward Selective Formation of an Asymmetric Supramolecular Synthon in Primary Ammonium Monocarboxylate (PAM) Salts and Their Gelation Studies
• Authors of publication: Adalder, Tapas Kumar; Dastidar, Parthasarathi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 2254
• a: 9.1696 ± 0.0003 Å
• b: 6.1 ± 0.0002 Å
• c: 14.0886 ± 0.0006 Å
• α: 90°
• β: 102.164 ± 0.002°
• γ: 90°
• Cell volume: 770.35 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No