Information card for entry 4029819

Structure parameters

• Formula: C22 H16 N2 O9
• Calculated formula: C22 H16 N2 O9
• SMILES: c1ccc2ccc3cccnc3c2[nH+]1.c1(c(cc(c(c1)C(=O)O)C(=O)O)C(=O)O)C(=O)[O-].O
• Title of publication: A rational study of crystal engineering of supramolecular assemblies of 1,2,4,5-benzenetetracarboxylic acid.
• Authors of publication: Arora, Kapildev K.; Pedireddi, V. R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2003
• Journal volume: 68
• Journal issue: 24
• Pages of publication: 9177 - 9185
• a: 8.001 ± 0.001 Å
• b: 9.822 ± 0.002 Å
• c: 12.257 ± 0.002 Å
• α: 94.85 ± 0.01°
• β: 92.1 ± 0.01°
• γ: 94.63 ± 0.01°
• Cell volume: 955.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0702
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1704
• Weighted residual factors for all reflections included in the refinement: 0.1762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No