Information card for entry 7211128

Structure parameters

• Common name: Ethenzamide hydrobromide salt
• Formula: C9 H12 Br N O2
• Calculated formula: C9 H12 Br N O2
• SMILES: [OH+]=C(N)c1ccccc1OCC.[Br-]
• Title of publication: Synthon preference in O-protonated amide crystals ‒ dominance of short strong hydrogen bonds
• Authors of publication: Perumalla, Sathyanarayana Reddy; Sun, Changquan Calvin
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 44
• Pages of publication: 8941
• a: 7.6316 ± 0.0006 Å
• b: 15.2521 ± 0.0011 Å
• c: 10.6249 ± 0.0006 Å
• α: 90°
• β: 124.184 ± 0.004°
• γ: 90°
• Cell volume: 1023.06 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0266
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No