Information card for entry 2211957

Structure parameters

• Chemical name: 1,4-Phenylenediammonium bis(hydrogen phthalate)
• Formula: C22 H20 N2 O8
• Calculated formula: C22 H20 N2 O8
• SMILES: [NH3+]c1ccc([NH3+])cc1.C(=O)(c1ccccc1C(=O)[O-])O.C(=O)(c1ccccc1C(=O)[O-])O
• Title of publication: 1,4-Phenylenediammonium bis(hydrogen phthalate)
• Authors of publication: Kui-Wu Wang; Hong Zhang; Lian-Qing Shen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o126 - o128
• a: 8.0828 ± 0.0006 Å
• b: 8.2286 ± 0.0007 Å
• c: 9.4515 ± 0.0008 Å
• α: 92.442 ± 0.003°
• β: 114.897 ± 0.002°
• γ: 115.694 ± 0.002°
• Cell volume: 493.95 ± 0.07 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes