Information card for entry 2017888

Structure parameters

• Common name: isonipecotamide 3,5-dinitrosalicylate (polymorph 1)
• 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: 11.7131 ± 0.0012 Å
• b: 12.645 ± 0.0011 Å
• c: 11.8521 ± 0.0014 Å
• α: 90°
• β: 118.196 ± 0.014°
• γ: 90°
• Cell volume: 1547.1 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes