Information card for entry 2010324

Structure parameters

• Chemical name: 1,6-Dimethyltetrahydroimidazo[4,5-d]imidazole-2,5(1H,6H)-dione monohydrate
• Formula: C6 H12 N4 O3
• Calculated formula: C6 H12 N4 O3
• SMILES: C12NC(=O)N(C1N(C(=O)N2)C)C.O
• Title of publication: 1,6-Dimethyltetrahydroimidazo[4,5-<i>d</i>]-imidazole-2,5(1<i>H</i>,6<i>H</i>)-dione monohydrate
• Authors of publication: Dekaprilevich, Marina O.; Suvorova, Lyudmila I.; Khmelnitskii, Lenor I.; Struchkov, Yuri T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 2056 - 2058
• a: 5.508 ± 0.001 Å
• b: 10.828 ± 0.002 Å
• c: 14.363 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 856.6 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections: 0.1675
• Weighted residual factors for significantly intense reflections: 0.1503
• Goodness-of-fit parameter for all reflections: 1.08
• Goodness-of-fit parameter for significantly intense reflections: 1.087
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No