Information card for entry 4024887

Structure parameters

• Formula: C43 H42 Cl6 N2 O6
• Calculated formula: C43 H42 Cl6 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: 11.4259 ± 0.0005 Å
• b: 13.7896 ± 0.0006 Å
• c: 15.1392 ± 0.0007 Å
• α: 109.741 ± 0.0009°
• β: 103.847 ± 0.0008°
• γ: 101.42 ± 0.001°
• Cell volume: 2075.93 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No