Information card for entry 4134230

Structure parameters

• Common name: JU833_placa_200K
• Formula: C114 H93.75 Cl O3.25 S2
• Calculated formula: C114 H93.75 Cl O3.25 S2
• 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: 17.961 ± 0.003 Å
• b: 22.993 ± 0.004 Å
• c: 30.67 ± 0.005 Å
• α: 75.795 ± 0.005°
• β: 89.774 ± 0.005°
• γ: 76.438 ± 0.005°
• Cell volume: 11917 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.3352
• Residual factor for significantly intense reflections: 0.21
• Weighted residual factors for significantly intense reflections: 0.5065
• Weighted residual factors for all reflections included in the refinement: 0.5887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.278
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No