Information card for entry 7052931

Structure parameters

• Common name: bis(cyclobutanecarboxylic acid).(isonicotinamide) Form II
• Chemical name: bis(cyclobutanecarboxylic acid).(isonicotinamide) Form II
• 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: 10.505 ± 0.0008 Å
• b: 12.843 ± 0.001 Å
• c: 13.081 ± 0.001 Å
• α: 101.339 ± 0.003°
• β: 90.243 ± 0.003°
• γ: 101.687 ± 0.003°
• Cell volume: 1692.7 ± 0.2 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: 0.1566
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No