Information card for entry 7052934

Structure parameters

• Common name: (cyclohexanecarboxylic acid).(isonicotinamide) Form I
• Chemical name: (cyclohexanecarboxylic acid).(isonicotinamide) Form I
• Formula: C13 H18 N2 O3
• Calculated formula: C13 H18 N2 O3
• 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: 6.9587 ± 0.0004 Å
• b: 9.0375 ± 0.0005 Å
• c: 12.3302 ± 0.0008 Å
• α: 68.763 ± 0.003°
• β: 76.211 ± 0.003°
• γ: 82.636 ± 0.003°
• Cell volume: 701.2 ± 0.07 ų
• Cell temperature: 336 ± 2 K
• Ambient diffraction temperature: 336 ± 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: 0.1331
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.2275
• Weighted residual factors for all reflections included in the refinement: 0.2788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No