Information card for entry 7251235

Structure parameters

• Formula: C112 H128 N24 O24
• Calculated formula: C112 H128 N24 O24
• Title of publication: Spectroscopic investigations of a pharmaceutical solid form analogue: pyrimethanil L-tartrate hemi-cocrystal
• Authors of publication: Dosanjh, Ramandeep; Patterson, Adam; Harris, Joe; Wilson, Claire; Gutmann, Matthias J.; Collier, Paul; Hyde, Tim; Johnson, Timothy; York, Andy; Parker, Stewart F.; Lennon, David
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2025
• a: 18.791 ± 0.003 Å
• b: 16.407 ± 0.002 Å
• c: 8.6453 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2665.4 ± 0.7 ų
• Cell temperature: 283.15 K
• Ambient diffraction temperature: 283.15 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.2279
• Weighted residual factors for all reflections included in the refinement: 0.2343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: neutrons
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No