Information card for entry 2240130

Structure parameters

• Common name: nicotinium 3,5-dinitrosalicylate
• Chemical name: (1<i>R</i>,2<i>S</i>)-1-Methyl-2-(pyridin-3-yl)pyrrolidin-1-ium 2-carboxy-4,6-dinitrophenolate
• Formula: C17 H18 N4 O7
• Calculated formula: C17 H18 N4 O7
• Title of publication: Crystal structures and hydrogen bonding in the proton-transfer salts of nicotine with 3,5-dinitrosalicylic acid and 5-sulfosalicylic acid
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 430 - 434
• a: 6.8096 ± 0.0005 Å
• b: 17.6403 ± 0.0015 Å
• c: 29.3604 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3526.9 ± 0.5 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1139
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes