Information card for entry 2215973

Structure parameters

• Common name: 7,11,15,28-Tetrakis(bromomethyl)-1,21,23,25- tetrapentyl-resorcin[4]arene cavitand
• Chemical name: 7,11,15,28-tetrakis(bromomethyl)-1,21,23,25-tetrapentyl-2,20:3,19-dimetheno- 1H,21H,23H,25H-bis[1,3]dioxocino[5,4-i:5',4'-i']benzo[1,2-d:5,4-d']bis[1,3] benzodioxocine stereoisomer
• Formula: C56 H68.83 Br4 O8.41
• Calculated formula: C56 H68.83 Br4 O8.415
• Title of publication: 7,11,15,28-Tetrakis(bromomethyl)-1,21,23,25-tetrapentylresorcin[4]arene cavitand 0.415-hydrate
• Authors of publication: McKay, Michael G.; Friedrich, Holger B.; Maguire, Glenn E. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4345 - o4345
• a: 11.5151 ± 0.0002 Å
• b: 11.9323 ± 0.0002 Å
• c: 22.7986 ± 0.0005 Å
• α: 93.655 ± 0.001°
• β: 92.921 ± 0.001°
• γ: 118.676 ± 0.001°
• Cell volume: 2730.83 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0731
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1753
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes