Information card for entry 7200287

Structure parameters

• Common name: nicotinamide:malonic acid 2/1
• Chemical name: nicotinamide:malonic acid 2/1
• Formula: C15 H16 N4 O6
• Calculated formula: C15 H16 N4 O6
• SMILES: O=C(N)c1cccnc1.O=C(N)c1cccnc1.OC(=O)CC(=O)O
• 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: 32.9054 ± 0.0006 Å
• b: 4.0078 ± 0.0001 Å
• c: 12.3689 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1631.19 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0394
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No