Information card for entry 2222566

Structure parameters

• Chemical name: Bis(3-carboxyanilinum) bis(perchlorate) monohydrate
• Formula: C14 H18 Cl2 N2 O13
• Calculated formula: C14 H18 Cl2 N2 O13
• SMILES: O=C(O)c1cc([NH3+])ccc1.Cl(=O)(=O)(=O)[O-].O
• Title of publication: Bis(3-carboxyanilinum) bis(perchlorate) monohydrate
• Authors of publication: Bendjeddou, Lamia; Cherouana, Aouatef; Hadjadj, Nasreddine; Dahaoui, Slimane; Lecomte, Claude
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1770 - o1771
• a: 4.917 ± 0.0003 Å
• b: 12.403 ± 0.0002 Å
• c: 17.103 ± 0.0004 Å
• α: 70.52 ± 0.002°
• β: 88.697 ± 0.003°
• γ: 86.166 ± 0.004°
• Cell volume: 981.13 ± 0.07 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0737
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes