Information card for entry 7110302

Structure parameters

• Formula: C10 H8 D8 N4 O6
• Calculated formula: C10 H8 D8 N4 O6
• SMILES: n1(=O)ccc(N=Nc2ccn(=O)cc2)cc1.O([2H])[2H].O([2H])[2H].O([2H])[2H].O([2H])[2H]
• Title of publication: Cyclic water pentamer in a tape-like structure
• Authors of publication: Ma, Bao-Qing; Sun, Hao-Ling; Gao, Song
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 19
• Pages of publication: 2220 - 2221
• a: 21.483 ± 0.003 Å
• b: 9.5933 ± 0.0014 Å
• c: 6.5701 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1354.1 ± 0.3 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No