Information card for entry 2221089

Structure parameters

• Common name: 7,11,15,28-Tetrabromo-1,21,23,25-tetraphenethylresorcin[4]arene cavitand‒acetone‒chloroform (1/1.31/0.69)
• Chemical name: 7,11,15,28-Tetrabromo-1,21,23,25-tetraphenethyl-2,20:3,19-dimetheno- 1<i>H</i>,21<i>H</i>,23<i>H</i>,25<i>H</i>- di-1,3-dioxocino[5,4-i:5',4'-i']benzo[1,2-d:5,4-d']bis[1,3]benzodioxocin
• Formula: C68.62 H60.55 Br4 Cl2.07 O9.31
• Calculated formula: C67 H58 Br4 O9
• SMILES: Brc1c2OCOc3c4C(c2cc2c1OCOc1c(C2CCc2ccccc2)cc2c(c1Br)OCOc1c(C2CCc2ccccc2)cc2C(c(c4)c(c3Br)OCOc2c1Br)CCc1ccccc1)CCc1ccccc1.CC(=O)C
• Title of publication: 7,11,15,28-Tetrabromo-1,21,23,25-tetraphenethylresorcin[4]arene cavitand‒acetone‒chloroform (1/1.31/0.69)at 173K
• Authors of publication: McKay, Michael G.; Friedrich, Holger B.; Howie, R. Alan; Maguire, Glenn E. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o631 - o632
• a: 24.7118 ± 0.0018 Å
• b: 20.4364 ± 0.0013 Å
• c: 11.9345 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6027.2 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes