Information card for entry 7052929

Structure parameters

• Common name: (cyclopropanecarboxylic acid).(isonicotinamide)
• Chemical name: (cyclopropanecarboxylic acid).(isonicotinamide)
• Formula: C10 H12 N2 O3
• Calculated formula: C10 H12 N2 O3
• SMILES: c1(ccncc1)C(=O)N.C1(CC1)C(=O)O
• Title of publication: Adventures in co-crystal land: high Z′, stoichiometric variations, polymorphism and phase transitions in the co-crystals of four liquid and solid cyclic carboxylic acids with the supramolecular reagent isonicotinamide
• Authors of publication: Lemmerer, Andreas; Fernandes, Manuel A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 11
• Pages of publication: 2242
• a: 8.779 ± 0.0002 Å
• b: 24.3199 ± 0.0006 Å
• c: 30.6605 ± 0.0008 Å
• α: 71.677 ± 0.002°
• β: 84.871 ± 0.002°
• γ: 83.43 ± 0.002°
• Cell volume: 6163.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1278
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.2002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No