Information card for entry 2103608

Structure parameters

• Chemical name: 3,5-Dinitrobenzoic acid‒piperazine (2/1)
• Formula: C18 H18 N6 O12
• Calculated formula: C18 H18 N6 O12
• SMILES: C1[NH2+]CC[NH2+]C1.O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1.N(=O)(=O)c1cc(cc(N(=O)=O)c1)C(=O)[O-]
• Title of publication: Salts of 3,5-dinitrobenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in one, two and three dimensions
• Authors of publication: Burchell, Colin J.; Glidewell, Christopher; Lough, Alan J.; Ferguson, George
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: 201 - 212
• a: 6.697 ± 0.0005 Å
• b: 9.1655 ± 0.0008 Å
• c: 10.5942 ± 0.0009 Å
• α: 65.338 ± 0.003°
• β: 85.985 ± 0.004°
• γ: 69.313 ± 0.003°
• Cell volume: 550.57 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0813
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes