Information card for entry 7251253

Structure parameters

• Formula: C40 H44 Cl2 N8 O9
• Calculated formula: C40 H44 Cl2 N8 O9
• Title of publication: Novel pyrimethamine salts with isomeric dihydroxybenzoic acids: crystallization and characterization
• Authors of publication: Kedra, Karolina; Dąbrowa, Kajetan; Gajek, Arkadiusz; CEBORSKA, MAGDALENA
• Journal of publication: CrystEngComm
• Year of publication: 2025
• a: 9.2777 ± 0.0004 Å
• b: 14.0027 ± 0.0005 Å
• c: 16.4264 ± 0.0006 Å
• α: 78.593 ± 0.003°
• β: 80.51 ± 0.003°
• γ: 85.005 ± 0.003°
• Cell volume: 2059.94 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No