Information card for entry 1571211

Structure parameters

• Common name: 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one
• Chemical name: penciclovir
• Formula: C10 H15 N5 O3
• Calculated formula: C10 H15 N5 O3
• Title of publication: Shape memory and self-healing in a molecular crystal with inverse temperature symmetry breaking.
• Authors of publication: Meng, Jiantao; Su, Yuan; Zhu, Hang; Cai, Ting
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 15
• Pages of publication: 5738 - 5745
• a: 9.093 ± 0.004 Å
• b: 10.918 ± 0.004 Å
• c: 11.805 ± 0.004 Å
• α: 87.335 ± 0.012°
• β: 80.598 ± 0.013°
• γ: 86.279 ± 0.015°
• Cell volume: 1153 ± 0.8 ų
• Cell temperature: 400 K
• Ambient diffraction temperature: 400 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.1971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No