Information card for entry 4508140

Structure parameters

• Chemical name: (malonic acid).bis(nicotinamide) Form I
• Formula: C15 H16 N4 O6
• Calculated formula: C15 H16 N4 O6
• SMILES: C(=O)(CC(=O)O)O.c1(cnccc1)C(=O)N.c1(cnccc1)C(=O)N
• Title of publication: Polymorphic Co-crystals from Polymorphic Co-crystal Formers: Competition between Carboxylic Acid...Pyridine and Phenol...Pyridine Hydrogen Bonds
• Authors of publication: Lemmerer, Andreas; Adsmond, Daniel A.; Esterhuysen, Catharine; Bernstein, Joel
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 3935
• a: 32.783 ± 0.003 Å
• b: 4.0815 ± 0.0003 Å
• c: 12.4392 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1664.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No