Information card for entry 1569763

Structure parameters

• Chemical name: 1,3-bis(2-hydroxyethyl)-6-methylpyrimidine-2,4(1H,3H)-dione
• Formula: C9 H14 N2 O4
• Calculated formula: C9 H14 N2 O4
• Title of publication: Applicability of transferable multipole pseudo-atoms for restoring inner-crystal electronic force density fields. Chemical bonding and binding features in the crystal and dimer of 1,3-bis(2-hydroxyethyl)-6-methyluracil
• Authors of publication: Saifina, Alina F.; Kartashov, Sergey V.; Saifina, Liliya F.; Fayzullin, Robert R.
• Journal of publication: IUCrJ
• Year of publication: 2023
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 584 - 602
• a: 7.884 ± 0.0003 Å
• b: 7.2121 ± 0.0003 Å
• c: 16.7362 ± 0.0006 Å
• α: 90°
• β: 94.4437 ± 0.0003°
• γ: 90°
• Cell volume: 948.76 ± 0.06 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 4
• 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: 0.0182
• Residual factor for significantly intense reflections: 0.0182
• Weighted residual factors for significantly intense reflections: 0.0286
• Weighted residual factors for all reflections included in the refinement: 0.0286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No