Information card for entry 4134964

Structure parameters

• Formula: C65 H52 Cl2 N2
• Calculated formula: C65 H52 Cl2 N2
• Title of publication: On-Surface Synthesis of a π-Extended Diaza[8]circulene.
• Authors of publication: Nakamura, Kimihiro; Li, Qiang-Qiang; Krejčí, Ondřej; Foster, Adam S.; Sun, Kewei; Kawai, Shigeki; Ito, Shingo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 19.7281 ± 0.0008 Å
• b: 15.4483 ± 0.0009 Å
• c: 30.7824 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9381.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1227
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No