Information card for entry 7214654

Structure parameters

• Formula: C8 H10 Br N3 O2
• Calculated formula: C8 H10 Br N3 O2
• SMILES: [Br-].c1cc(cc[n+]1CC(=O)N)C(=O)N
• Title of publication: Anion-controlled dimerized rectangular, herringbone and tape building blocks by L-shaped diamide-substituted pyridinium salts via N‒H⋯O and C‒H⋯O hydrogen bonding
• Authors of publication: Li, Wei-Liang; Wu, An-Kai; Lee, Kwang-Ming
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 6072
• a: 5.036 ± 0.0001 Å
• b: 28.8208 ± 0.0007 Å
• c: 6.9016 ± 0.0002 Å
• α: 90°
• β: 109.029 ± 0.001°
• γ: 90°
• Cell volume: 946.97 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0487
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No