Information card for entry 2017889

Structure parameters

• Common name: isonipecotamide 3,5-dinitrosalicylate: polymorph 2
• Chemical name: 4-carbamoylpiperidinium 2-carboxy-4,6-dinitrophenolate
• Formula: C13 H16 N4 O8
• Calculated formula: C13 H16 N4 O8
• SMILES: O=C(N)C1CC[NH2+]CC1.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)C(=O)O
• Title of publication: Anhydrous 1:1 proton-transfer compounds of isonipecotamide with picric acid and 3,5-dinitrosalicylic acid: 4-carbamoylpiperidinium 2,4,6-trinitrophenolate and two polymorphs of 4-carbamoylpiperidinium 2-carboxy-4,6-dinitrophenolate
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o609 - o613
• a: 6.4628 ± 0.0004 Å
• b: 10.2375 ± 0.0005 Å
• c: 23.8964 ± 0.0012 Å
• α: 98.644 ± 0.004°
• β: 96.905 ± 0.005°
• γ: 100.753 ± 0.005°
• Cell volume: 1517.65 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0598
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 0.819
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes