Information card for entry 1571133

Structure parameters

• Chemical name: Malonic acid 4,4'-bipyridyl
• Formula: C13 H12 N2 O4
• Calculated formula: C13 H12 N2 O4
• 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: 19.612 ± 0.005 Å
• b: 3.8444 ± 0.0003 Å
• c: 15.462 ± 0.004 Å
• α: 90°
• β: 105.61 ± 0.03°
• γ: 90°
• Cell volume: 1122.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Ambient diffracton pressure: 870000 ± 20000 kPa
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1777
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No