Information card for entry 1571144

Structure parameters

• Chemical name: 4,4'-bipyridine hydrogen malonate
• Formula: C13 H12 N2 O4
• Calculated formula: C13 H12 N2 O4
• SMILES: O=C([O-])CC(=O)O.[nH+]1ccc(cc1)c1ccncc1
• Title of publication: The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.
• Authors of publication: Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel
• Journal of publication: IUCrJ
• Year of publication: 2024
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 168 - 181
• a: 8.438 ± 0.006 Å
• b: 7.9032 ± 0.0014 Å
• c: 15.425 ± 0.01 Å
• α: 90°
• β: 103.18 ± 0.08°
• γ: 90°
• Cell volume: 1001.6 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Ambient diffracton pressure: 3040000 ± 20000 kPa
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2782
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No