Information card for entry 2004406

Structure parameters

• Chemical name: 1,2,3,4,6,7,8,9,11,12,13,14-dodecahydro-1,6,14-trioxo- benzo[b]benzo[4,5]furo[3,2-d]oxoninium hydroxide
• Formula: C24 H31.5 O5.43
• Calculated formula: C24 H31.41 O5.41
• Title of publication: A Trimer from 5,5-Dimethylcyclohexan-1,3-dione Containing an O-Protonated Furan Ring
• Authors of publication: Barnes, J. C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 262 - 264
• a: 6.903 ± 0.001 Å
• b: 22.275 ± 0.002 Å
• c: 14.6622 ± 0.0009 Å
• α: 90°
• β: 95.722 ± 0.011°
• γ: 90°
• Cell volume: 2243.3 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections: 0.157
• Weighted residual factors for significantly intense reflections: 0.1328
• Goodness-of-fit parameter for all reflections: 0.85
• Goodness-of-fit parameter for significantly intense reflections: 1.006
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No