Information card for entry 1571210

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: 11.8542 ± 0.0016 Å
• b: 10.8829 ± 0.0013 Å
• c: 8.9354 ± 0.0012 Å
• α: 90°
• β: 99.888 ± 0.005°
• γ: 90°
• Cell volume: 1135.6 ± 0.3 ų
• Cell temperature: 380 K
• Ambient diffraction temperature: 380 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1107
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No