Information card for entry 4501307

Structure parameters

• Common name: 5-aminoisophthalic acid hemihydrate
• Formula: C8 H8 N O4.5
• Calculated formula: C8 H8 N O4.5
• SMILES: O.O=C([O-])c1cc([NH3+])cc(C(=O)O)c1
• Title of publication: Reversible Color Switching of an Organic Crystal Induced by Organic Solvent Vapors
• Authors of publication: Fujii, Kotaro; Sakon, Aya; Sekine, Akiko; Uekusa, Hidehiro
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 4305
• a: 8.1448 ± 0.001 Å
• b: 17.478 ± 0.003 Å
• c: 11.1576 ± 0.0015 Å
• α: 90°
• β: 94.266 ± 0.004°
• γ: 90°
• Cell volume: 1583.9 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Ambient diffracton pressure: 101.3 kPa
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No