Information card for entry 2106621

Structure parameters

• Formula: C8 H10 N2 O5
• Calculated formula: C8 H10 N2 O5
• SMILES: O=N(=O)[O-].c1(ccc(cc1)C[NH3+])C(=O)O
• Title of publication: Intermolecular interactions of proton transfer compounds: synthesis, crystal structure and Hirshfeld surface analysis
• Authors of publication: Direm, Amani; Altomare, Angela; Moliterni, Anna; Benali-Cherif, Nourredine
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• a: 13.3114 ± 0.001 Å
• b: 6.0032 ± 0.0004 Å
• c: 24.1094 ± 0.0015 Å
• α: 90°
• β: 101.854 ± 0.005°
• γ: 90°
• Cell volume: 1885.5 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes