Information card for entry 2106620

Structure parameters

• Formula: C8 H10 Cl N O6
• Calculated formula: C8 H10 Cl N O6
• SMILES: Cl(=O)(=O)(=O)[O-].[NH3+]c1c(C(=O)O)cc(cc1)C
• 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: 7.3914 ± 0.0002 Å
• b: 11.6712 ± 0.001 Å
• c: 12.5913 ± 0.0009 Å
• α: 90°
• β: 91.455 ± 0.004°
• γ: 90°
• Cell volume: 1085.86 ± 0.12 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes