Information card for entry 1566730

Structure parameters

• Formula: C61 H45 Cl3
• Calculated formula: C61 H45 Cl3
• Title of publication: A sequential cyclization/π-extension strategy for modular construction of nanographenes enabled by stannole cycloadditions
• Authors of publication: Bergman, Harrison; Beattie, D. Dawson; Kiel, Gavin R.; Handford, Rex; Liu, Yi; Tilley, T. Don
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 13.1323 ± 0.0001 Å
• b: 14.2033 ± 0.0002 Å
• c: 14.7079 ± 0.0001 Å
• α: 94.606 ± 0.001°
• β: 111.041 ± 0.001°
• γ: 97.973 ± 0.001°
• Cell volume: 2510.43 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.2557
• Weighted residual factors for all reflections included in the refinement: 0.2578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No