Information card for entry 2213007

Structure parameters

• Common name: cyclotricatechylene.(acetone)~2~
• Chemical name: 2,3,7,8,12,13-Hexahydroxy-10,15-dihydro-5H-tribenzo[a,d,g]cyclononene acetone disolvate
• Formula: C27 H30 O8
• Calculated formula: C27 H30 O8
• SMILES: c12cc(c(cc1Cc1cc(c(cc1Cc1cc(c(cc1C2)O)O)O)O)O)O.CC(=O)C.CC(=O)C
• Title of publication: 2,3,7,8,12,13-Hexahydroxy-10,15-dihydro-5<i>H</i>-tribenzo[<i>a</i>,<i>d</i>,<i>g</i>]cyclononene acetone disolvate
• Authors of publication: Christopher J. Sumby; Michaele J. Hardie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1537 - o1539
• a: 10.668 ± 0.0002 Å
• b: 11.0804 ± 0.0003 Å
• c: 11.0992 ± 0.0003 Å
• α: 79.924 ± 0.001°
• β: 65.001 ± 0.001°
• γ: 82.157 ± 0.002°
• Cell volume: 1167.86 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1312
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes