Information card for entry 2238223

Structure parameters

• Common name: Theobrominium perchlorate dibenzo-18-crown-6 3.25-hydrate
• Chemical name: 3,7-Dimethyl-2,6-dioxo-1<i>H</i>-purin-9-ium perchlorate dibenzo-18-crown-6 3.25-hydrate
• Formula: C27 H40 Cl N4 O15.25
• Calculated formula: C27 H39.5 Cl N4 O15.25
• Title of publication: Theobrominium perchlorate dibenzo-18-crown-6 3.25-hydrate
• Authors of publication: Kulikov, Vladislav; Meyer, Gerd
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1027
• a: 11.9292 ± 0.0003 Å
• b: 15.2505 ± 0.0005 Å
• c: 18.1222 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3296.9 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0658
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes