Information card for entry 4003955

Structure parameters

• Formula: C42 H26 B2 N2
• Calculated formula: C168 H104 B8 N8
• Title of publication: B2N2-Doped Dibenzo[a,m]Rubicene: Modular Synthesis, Properties, and Coordination-Induced Color Tunability
• Authors of publication: Sakamaki, Takumi; Nakamuro, Takayuki; Yamashita, Keitaro; Hirata, Kunio; Shang, Rui; Nakamura, Eiichi
• Journal of publication: Chemistry of Materials
• Year of publication: 2021
• a: 21.56 Å
• b: 5.89 Å
• c: 22.24 Å
• α: 90°
• β: 93.8°
• γ: 90°
• Cell volume: 2818.01 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.7 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No