Information card for entry 2022058

Structure parameters

• Formula: C5 H11 N4 O4 P
• Calculated formula: C5 H11 N4 O4 P
• SMILES: P(=O)([O-])(O)C[n+]1c(N)nc(N)cc1.O
• Title of publication: TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
• Authors of publication: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
• Journal of publication: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• a: 5.8389 ± 0.0002 Å
• b: 19.3579 ± 0.0005 Å
• c: 8.0338 ± 0.0003 Å
• α: 90°
• β: 97.203 ± 0.002°
• γ: 90°
• Cell volume: 900.88 ± 0.05 ų
• Cell temperature: 105 ± 0.1 K
• Ambient diffraction temperature: 105 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9736
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No