Information card for entry 7207764

Structure parameters

• Formula: C8 H10 N4 O5
• Calculated formula: C8 H10 N4 O5
• SMILES: O=C(N)C[n+]1cc(C(=O)N)ccc1.O=N(=O)[O-]
• 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: 5.452 ± 0.0003 Å
• b: 6.1264 ± 0.0003 Å
• c: 15.5624 ± 0.0008 Å
• α: 99.478 ± 0.003°
• β: 92.657 ± 0.003°
• γ: 99.407 ± 0.003°
• Cell volume: 504.38 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No