Information card for entry 4130319

Structure parameters

• Formula: C78.5 H72
• Calculated formula: C66 H42
• SMILES: c12ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1cc3c(cc1)c1c(cc3)cc3c(c1)ccc1c3cc3c(c1)c1c(cc3)cc2cc1.c1ccccc1
• Title of publication: Iterative Reductive Aromatization/Ring-Closing Metathesis Strategy toward the Synthesis of Strained Aromatic Belts.
• Authors of publication: Golder, Matthew R.; Colwell, Curtis E.; Wong, Bryan M.; Zakharov, Lev N.; Zhen, Jingxin; Jasti, Ramesh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 20
• Pages of publication: 6577 - 6582
• a: 15.8435 ± 0.0007 Å
• b: 19.3722 ± 0.0009 Å
• c: 20.9937 ± 0.001 Å
• α: 94.124 ± 0.003°
• β: 90.49 ± 0.003°
• γ: 105.769 ± 0.003°
• Cell volume: 6182.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1678
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.2119
• Weighted residual factors for all reflections included in the refinement: 0.2404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No