Information card for entry 7211132

Structure parameters

• Common name: SalicylamidE HNO3 salt
• Formula: C7 H8 N2 O5
• Calculated formula: C7 H8 N2 O5
• SMILES: O=N(=O)[O-].OC(=[NH2+])c1c(O)cccc1
• 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: 10.2073 ± 0.0007 Å
• b: 5.0535 ± 0.0003 Å
• c: 16.909 ± 0.0011 Å
• α: 90°
• β: 104.791 ± 0.001°
• γ: 90°
• Cell volume: 843.31 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.037
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No