Information card for entry 7251236

Structure parameters

• Formula: C28 H32 N6 O6
• Calculated formula: C28 H32 N6 O6
• 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: 16.6004 ± 0.0007 Å
• b: 18.6805 ± 0.0008 Å
• c: 8.7346 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2708.6 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0302
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No