Information card for entry 4504777

Structure parameters

• Formula: C9 H10 Br N O2
• Calculated formula: C9 H10 Br N O2
• SMILES: c1(cc(ccc1)Br)/C=C/C(=O)[O-].[NH4+]
• Title of publication: Supramolecular Assembly in Cinnamate Structures: The Influence of the Ammonium Ion and Halogen Interactions
• Authors of publication: Chowdhury, Masrur; Kariuki, Benson M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 774
• a: 42.7088 ± 0.0015 Å
• b: 4.0066 ± 0.0002 Å
• c: 11.6089 ± 0.0006 Å
• α: 90°
• β: 90.411 ± 0.002°
• γ: 90°
• Cell volume: 1986.43 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No