Information card for entry 2106622

Structure parameters

• Formula: C8 H10 Cl N O6
• Calculated formula: C8 H10 Cl N O6
• SMILES: Cl(=O)(=O)(=O)[O-].O=C(O)c1ccc(C[NH3+])cc1
• 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: 4.9634 ± 0.0004 Å
• b: 12.9992 ± 0.0011 Å
• c: 16.5405 ± 0.0017 Å
• α: 75.125 ± 0.008°
• β: 88.907 ± 0.007°
• γ: 87.706 ± 0.006°
• Cell volume: 1030.56 ± 0.16 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes