Information card for entry 4132405

Structure parameters

• Formula: C77 H65 Cl6
• Calculated formula: C77 H65 Cl6
• Title of publication: Toward Full Zigzag-Edged Nanographenes: peri-Tetracene and Its Corresponding Circumanthracene.
• Authors of publication: Ajayakumar, M. R.; Fu, Yubin; Ma, Ji; Hennersdorf, Felix; Komber, Hartmut; Weigand, Jan J.; Alfonsov, Alexey; Popov, Alexey A.; Berger, Reinhard; Liu, Junzhi; Müllen, Klaus; Feng, Xinliang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 20
• Pages of publication: 6240 - 6244
• a: 13.7112 ± 0.0002 Å
• b: 15.3522 ± 0.0002 Å
• c: 16.2553 ± 0.0002 Å
• α: 108.701 ± 0.001°
• β: 107.29 ± 0.001°
• γ: 101.419 ± 0.001°
• Cell volume: 2927.37 ± 0.08 ų
• Cell temperature: 100 ± 0.4 K
• Ambient diffraction temperature: 100 ± 0.4 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: 0.0484
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No