Information card for entry 7052930

Structure parameters

• Common name: bis(cyclobutanecarboxylic acid).(isonicotinamide) Form I
• Chemical name: bis(cyclobutanecarboxylic acid).(isonicotinamide) Form I
• Formula: C16 H22 N2 O5
• Calculated formula: C16 H22 N2 O5
• SMILES: c1(ccncc1)C(=O)N.C1(CCC1)C(=O)O.C1(CCC1)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: 16.1822 ± 0.0011 Å
• b: 4.8068 ± 0.0003 Å
• c: 21.7053 ± 0.0015 Å
• α: 90°
• β: 102.36 ± 0.004°
• γ: 90°
• Cell volume: 1649.21 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No