Information card for entry 4132404

Structure parameters

• Formula: C55 H42 Cl2 I2
• Calculated formula: C55 H42 Cl2 I2
• 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: 11.7244 ± 0.0004 Å
• b: 12.9417 ± 0.0005 Å
• c: 14.3009 ± 0.0005 Å
• α: 83.817 ± 0.003°
• β: 87.738 ± 0.003°
• γ: 85.372 ± 0.003°
• Cell volume: 2149.23 ± 0.13 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No