Information card for entry 7250471

Structure parameters

• Formula: C19 H21 Cl N4 O4
• Calculated formula: C19 H21 Cl N4 O4
• Title of publication: A single crystal to single crystal solvatomorphic phase transition in cocrystals of pyrimethamine with 4-hydroxybenzoic acid. An experimental and theoretical study
• Authors of publication: Bilal, Aqsa; Mehmood, Arshad; Noureen, Sajida; Ahmed, Maqsood
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 27
• Pages of publication: 4722 - 4733
• a: 16.4563 ± 0.0006 Å
• b: 14.201 ± 0.0006 Å
• c: 16.436 ± 0.0008 Å
• α: 90°
• β: 97.994 ± 0.002°
• γ: 90°
• Cell volume: 3803.7 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• 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: 0.0723
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No