Information card for entry 4510419

Structure parameters

• Formula: C16 H18 Br N O2
• Calculated formula: C16 H18 Br N O2
• 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: 18.7783 ± 0.0009 Å
• b: 5.7284 ± 0.0003 Å
• c: 14.7747 ± 0.0006 Å
• α: 90°
• β: 91.946 ± 0.005°
• γ: 90°
• Cell volume: 1588.39 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No