Information card for entry 4024886

Structure parameters

• Formula: C39 H36 N2 O6
• Calculated formula: C39 H37.6 N2 O6
• Title of publication: Synthesis and Characterization of 2,7-Di(tert-butyl)pyreno[4,5-c:9,10-c']difuran and Derived Pyrenophanes
• Authors of publication: David Franz; Steven J. Robbins; René T. Boeré; Peter W. Dibble
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7544 - 7547
• a: 20.4461 ± 0.0012 Å
• b: 20.4461 ± 0.0012 Å
• c: 16.7061 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6983.9 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 4
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No