Information card for entry 2017559

Structure parameters

• Chemical name: 2-chloroanilinium dihydrogen phosphate
• Formula: C6 H9 Cl N O4 P
• Calculated formula: C6 H9 Cl N O4 P
• SMILES: Clc1c([NH3+])cccc1.P(=O)(O)(O)[O-]
• Title of publication: Dihydrogen phosphate mediated supramolecular frameworks in 2- and 4-chloroanilinium dihydrogen phosphate salts
• Authors of publication: Balamurugan, P.; Jagan, R.; Sivakumar, K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o109 - o113
• a: 11.3143 ± 0.0006 Å
• b: 4.7466 ± 0.0002 Å
• c: 17.5024 ± 0.0009 Å
• α: 90°
• β: 108.54 ± 0.003°
• γ: 90°
• Cell volume: 891.17 ± 0.08 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes