Information card for entry 7200296

Structure parameters

• Common name: nicotinamide:sebacic acid 2:1
• Chemical name: nicotinamide:sebacic acid 2:1
• Formula: C22 H30 N4 O6
• Calculated formula: C22 H30 N4 O6
• SMILES: c1ncccc1C(=O)N.C(=O)(CCCCCCCCC(=O)O)O.c1ccc(cn1)C(=O)N
• Title of publication: Control and interconversion of cocrystal stoichiometry in grinding: stepwise mechanism for the formation of a hydrogen-bonded cocrystal
• Authors of publication: Karki, Shyam; Friščić, Tomislav; Jones, William
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 470
• a: 5.0365 ± 0.0002 Å
• b: 5.447 ± 0.0002 Å
• c: 20.5004 ± 0.0009 Å
• α: 89.354 ± 0.002°
• β: 84.241 ± 0.002°
• γ: 89.872 ± 0.002°
• Cell volume: 559.53 ± 0.04 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0703
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No