Information card for entry 4117496

Structure parameters

• Formula: C34 H28 Br2 O4
• Calculated formula: C34 H28 Br2 O4
• SMILES: O[C@@]1(C=C[C@@](O)(c2ccccc12)c1ccc(c2ccccc12)Br)c1ccc(c2ccccc12)Br.CC(=O)OCC.O[C@]1(C=C[C@](O)(c2ccccc12)c1ccc(c2ccccc12)Br)c1ccc(c2ccccc12)Br.CC(=O)OCC
• Title of publication: Synthesis and Properties of [9]Cyclo-1,4-naphthylene: A π-Extended Carbon Nanoring
• Authors of publication: Akiko Yagi; Yasutomo Segawa; Kenichiro Itami
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 2962 - 2965
• a: 6.9781 ± 0.0014 Å
• b: 18.955 ± 0.004 Å
• c: 21.355 ± 0.004 Å
• α: 90°
• β: 96.569 ± 0.003°
• γ: 90°
• Cell volume: 2806.1 ± 1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No