Information card for entry 4134231

Structure parameters

• Common name: JU833_poly_170K
• Formula: C218.25 H54 Cl5 O1.75 S4
• Calculated formula: C218.25 H54 Cl5 O1.75 S4
• Title of publication: Homo and Hetero Molecular 3D Nanographenes Employing a Cyclooctatetraene Scaffold.
• Authors of publication: Urieta-Mora, Javier; Krug, Marcel; Alex, Wiebke; Perles, Josefina; Fernandez, Israel; Molina-Ontoria, Agustín; Guldi, Dirk M.; Martín, Nazario
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 14.4011 ± 0.0008 Å
• b: 27.7525 ± 0.0014 Å
• c: 31.779 ± 0.0015 Å
• α: 88.123 ± 0.002°
• β: 80.967 ± 0.003°
• γ: 75.619 ± 0.003°
• Cell volume: 12150.2 ± 1.1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.4001
• Residual factor for significantly intense reflections: 0.2549
• Weighted residual factors for significantly intense reflections: 0.5918
• Weighted residual factors for all reflections included in the refinement: 0.6502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.761
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No