Information card for entry 2219433

Structure parameters

• Common name: 1,1',6,6'-methylenebis(tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione) monohydrate
• Chemical name: 1,3,5,7,9,11,13,15-Octaazapentacyclo[9.5.1.1^3,9^.0^6,18^.0^14,17^]octadecane- 4,8,12,16-tetrone monohydrate
• Formula: C10 H14 N8 O5
• Calculated formula: C10 H14 N8 O5
• SMILES: O=C1N[C@@H]2[C@@H]3N1CN1C(=O)N[C@H]4[C@@H]1N(CN3C(=O)N2)C(=O)N4.O
• Title of publication: 1,3,5,7,9,11,13,15-Octaazapentacyclo[9.5.1.1^3,9^.0^6,18^.0^14,17^]octadecane-4,8,12,16-tetrone monohydrate: a methylene-bridged glycoluril dimer
• Authors of publication: Ma, Pei-Hua; Xiao, Xin; Zhang, Yun-Qian; Xue, Sai-Feng; Tao, Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1795
• a: 10.292 ± 0.003 Å
• b: 12.286 ± 0.004 Å
• c: 4.953 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 626.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 59
• Hermann-Mauguin space group symbol: P m m n :2
• Hall space group symbol: -P 2ab 2a
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes