Information card for entry 7207762

Structure parameters

• Formula: C8 H10 Br N3 O2
• Calculated formula: C8 H10 Br N3 O2
• SMILES: [Br-].O=C(N)C[n+]1cc(C(=O)N)ccc1
• Title of publication: Self-assembly of seven diamide-containing pyridinium salts via nonconventional C‒H⋯O hydrogen bonding catemers
• Authors of publication: Wu, An-Kai; Lee, Kwang-Ming
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 3424
• a: 10.3283 ± 0.0008 Å
• b: 8.1976 ± 0.0007 Å
• c: 12.329 ± 0.0009 Å
• α: 90°
• β: 114.243 ± 0.003°
• γ: 90°
• Cell volume: 951.81 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0182
• Residual factor for significantly intense reflections: 0.0168
• Weighted residual factors for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No