Information card for entry 2010306

Structure parameters

• Common name: glycoluril
• Chemical name: tetrahydroimidazo [4,5-d] imidazole-2,5 (1H, 3H)-dione
• Formula: C4 H6 N4 O2
• Calculated formula: C4 H6 N4 O2
• SMILES: O=C1NC2C(N1)NC(=O)N2
• Title of publication: Glycoluril
• Authors of publication: Xu, Shimin; Gantzel, Peter K.; Clark, Leigh B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 1988 - 1989
• a: 7.373 ± 0.002 Å
• b: 7.546 ± 0.003 Å
• c: 10.579 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 588.6 ± 0.3 ų
• Cell temperature: 299 K
• Ambient diffraction temperature: 299 K
• Number of distinct elements: 4
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for all reflections: 0.1246
• Weighted residual factors for significantly intense reflections: 0.1163
• Goodness-of-fit parameter for all reflections: 1.081
• Goodness-of-fit parameter for significantly intense reflections: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No