Information card for entry 2202478

Structure parameters

• Chemical name: 2,3,5,6-tetrahydroxy-1,4-dinitrocyclohexane dihydrate
• Formula: C6 H14 N2 O10
• Calculated formula: C6 H14 N2 O10
• SMILES: [C@@H]1(O)[C@@H]([C@H]([C@H]([C@H]([C@@H]1N(=O)=O)O)O)N(=O)=O)O.O.O
• Title of publication: 2,3,5,6-Tetrahydroxy-1,4-dinitrocyclohexane dihydrate
• Authors of publication: Gilardi, Richard; Evans, Robin N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o1226 - o1227
• a: 4.7309 ± 0.0005 Å
• b: 7.8835 ± 0.0009 Å
• c: 8.0592 ± 0.0009 Å
• α: 65.18 ± 0.002°
• β: 86.143 ± 0.002°
• γ: 85.995 ± 0.002°
• Cell volume: 271.91 ± 0.05 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes