Information card for entry 2011187

Structure parameters

• Common name: 3-(3-aminophthalimido)phthalic acid dihydrate
• Formula: C16 H14 N2 O8
• Calculated formula: C16 H14 N2 O8
• SMILES: O=C1N(C(=O)c2c1cccc2N)c1c(c(ccc1)C(=O)O)C(=O)O.O.O
• Title of publication: Hydrogen bonding and C—H···O interactions in 3-(3-aminophthalimido)phthalic acid dihydrate
• Authors of publication: Dobson, Allison J.; Gerkin, Roger E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 8
• Pages of publication: 1021 - 1023
• a: 7.5608 ± 0.0002 Å
• b: 9.0632 ± 0.0002 Å
• c: 12.7245 ± 0.0003 Å
• α: 69.481 ± 0.001°
• β: 82.764 ± 0.001°
• γ: 76.229 ± 0.002°
• Cell volume: 792.29 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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 significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No