Information card for entry 7131934

Structure parameters

• Formula: C38 H32 Br2 N2 O4
• Calculated formula: C38 H32 Br2 N2 O4
• Title of publication: Intense Absorption of Azulene Realized by Molecular Orbital Inversion
• Authors of publication: Tsuchiya, Takahiro; Hamano, Tomohiro; Inoue, Masahiro; Nakamura, Tomoya; Wakamiya, Atsushi; Mazaki, Yasuhiro
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 9.4361 ± 0.0003 Å
• b: 17.0463 ± 0.001 Å
• c: 20.2087 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3250.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No