Information card for entry 7214948

Structure parameters

• Common name: Form 2 of 1:1 nicotinamide and pimelic acid
• Chemical name: Form 2 of 1:1 nicotinamide and pimelic acid
• Formula: C13 H18 N2 O5
• Calculated formula: C13 H18 N2 O5
• SMILES: O=C(c1cccnc1)N.OC(=O)CCCCCC(=O)O
• Title of publication: Polymorphism and phase transformations of a cocrystal of nicotinamide and pimelic acid
• Authors of publication: Aitipamula, Srinivasulu; Wong, Annie B. H.; Chow, Pui Shan; Tan, Reginald B. H.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 8193
• a: 9.29 ± 0.007 Å
• b: 31.04 ± 0.02 Å
• c: 4.981 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1436.3 ± 1.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.2012
• Weighted residual factors for all reflections included in the refinement: 0.2164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No