Information card for entry 1507048

Structure parameters

• Chemical name: 3,4:9,10:18,19:24,25-Tetrabenzo-5,8,20,23-tetraoxa-tricyclo[25.3.1.112,16]-dotriaconta-1,3,9,11,16,18,24,26-octaene-31,32-dione acetonitrile dichloromethane solvate
• Formula: C91.5 H86 Cl3 N O12
• Calculated formula: C91.5 H83 Cl3 N O12
• Title of publication: A new family of macrocycles produced by sequential Claisen-Schmidt condensations.
• Authors of publication: Higham, Luke T.; Kreher, Ulf P.; Raston, Colin L.; Scott, Janet L.; Strauss, Christopher R.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 19
• Pages of publication: 3257 - 3259
• a: 18.0398 ± 0.0005 Å
• b: 8.829 ± 0.0005 Å
• c: 25.0282 ± 0.0002 Å
• α: 90°
• β: 107.302 ± 0.003°
• γ: 90°
• Cell volume: 3805.9 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2822
• Residual factor for significantly intense reflections: 0.1016
• Weighted residual factors for significantly intense reflections: 0.2066
• Weighted residual factors for all reflections included in the refinement: 0.2711
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No