Information card for entry 4022803

Structure parameters

• Formula: C37 H27 Br O4
• Calculated formula: C37 H27 Br O4
• Title of publication: Catalytic [2 + 2 + 2] and Thermal [4 + 2] Cycloaddition of 1,2-Bis(arylpropiolyl)benzenes
• Authors of publication: Ken Tanaka; Takeshi Suda; Keiichi Noguchi; Masao Hirano
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2243 - 2246
• a: 13.8942 ± 0.0007 Å
• b: 8.4501 ± 0.0004 Å
• c: 25.2995 ± 0.0013 Å
• α: 90°
• β: 98.539 ± 0.003°
• γ: 90°
• Cell volume: 2937.4 ± 0.3 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.2001
• Weighted residual factors for all reflections included in the refinement: 0.2333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No