Information card for entry 1540391

Structure parameters

• Formula: C84 H72 O2
• Calculated formula: C84 H72 O2
• SMILES: O(CC)CC.O(CC)CC.c12c(c3c(c1c1c(cc(cc1C)C)C)cc1c4ccccc4c(c1c3)c1c3ccccc3cc3c1cccc3)c(c1cc3c4ccccc4c(c3cc21)c1c2ccccc2cc2ccccc12)c1c(cc(cc1C)C)C
• Title of publication: Synthesis of open-shell ladder π-systems by catalytic C‒H annulation of diarylacetylenes
• Authors of publication: Maekawa, Takehisa; Ueno, Hiroshi; Segawa, Yasutomo; Haley, Michael M.; Itami, Kenichiro
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 650
• a: 14.623 ± 0.006 Å
• b: 14.269 ± 0.005 Å
• c: 15.12 ± 0.006 Å
• α: 90°
• β: 109.197 ± 0.007°
• γ: 90°
• Cell volume: 2979 ± 2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1713
• Residual factor for significantly intense reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.2429
• Weighted residual factors for all reflections included in the refinement: 0.2959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No