Information card for entry 7244748

Structure parameters

• Chemical name: Tipiracil hydrochloride methanol solvate - hydrate
• Formula: C37 H58 Cl8 N16 O12
• Calculated formula: C37 H58 Cl8 N16 O12
• Title of publication: Combined crystallographic and computational investigation of the solvent disorder present in a new tipiracil hydrochloride methanol solvate–hydrate
• Authors of publication: Barbas, Rafael; Font-Bardia, Mercè; de Sande, Dafne; Frontera, Antonio; Prohens, Rafel
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 7.1291 ± 0.0002 Å
• b: 13.5358 ± 0.0005 Å
• c: 27.2056 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2625.29 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No