Information card for entry 5000395

Structure parameters

• Chemical name: 2,5,8,12,15,18,21,25-Octa(t-butyl)diacenaphtho[1,2-l:1',2'-l']-benzo[1,2-j:4,5-j']difluoranthene-10,23-dione Ethyl Acetate Solvate
• Formula: C94 H104 O6
• Calculated formula: C94 H104 O6
• Title of publication: Synthesis and structure of a twisted, colossal quinone
• Authors of publication: Watson, Jr, James A.; Pascal, Jr, Robert A.; Ho, Douglas M.; Kilway, Kathleen V.
• Journal of publication: Tetrahedron Letters
• Year of publication: 2000
• Journal volume: 41
• Journal issue: 26
• Pages of publication: 5005 - 5008
• a: 16.5203 ± 0.0002 Å
• b: 16.5203 ± 0.0002 Å
• c: 25.6779 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6069.12 ± 0.14 ų
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections: 0.1424
• Weighted residual factors for significantly intense reflections: 0.1294
• Goodness-of-fit parameter for all reflections: 1.023
• Goodness-of-fit parameter for significantly intense reflections: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No