Information card for entry 7251517

Structure parameters

• Formula: C12 H15 N5 O4
• Calculated formula: C12 H15 N5 O4
• Title of publication: Peroxosolvates of purine derivatives: structural insights into possible H2O2-purine interactions in biological systems
• Authors of publication: Churakov, Andrei V.; Mikhaylov, Alexey A.; Mel'nik, Elena A.; Egorov, Pavel A.; Lev, Ovadia; Medvedev, Alexander G.; Prikhodchenko, Petr V.
• Journal of publication: CrystEngComm
• Year of publication: 2026
• Journal volume: 28
• Journal issue: 6
• Pages of publication: 1115 - 1124
• a: 20.1096 ± 0.0008 Å
• b: 6.5746 ± 0.0003 Å
• c: 20.4108 ± 0.0008 Å
• α: 90°
• β: 102.085 ± 0.0014°
• γ: 90°
• Cell volume: 2638.76 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.061
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No