Information card for entry 4029822

Structure parameters

• Formula: C22 H18 N2 O10
• Calculated formula: C22 H18 N2 O10
• SMILES: c1ccc2ccc3c(ccc[nH+]3)c2n1.c1(c(cc(c(c1)C(=O)O)C(=O)O)C(=O)[O-])C(=O)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: 9.752 ± 0.002 Å
• b: 9.822 ± 0.002 Å
• c: 12.034 ± 0.003 Å
• α: 80.1 ± 0.01°
• β: 69.38 ± 0.01°
• γ: 67.38 ± 0.01°
• Cell volume: 994.9 ± 0.4 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: 0.0435
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No