Information card for entry 7131933

Structure parameters

• Common name: 2,6-[(p-MeOBz)2N]2-azulene
• Chemical name: N2,N2,N6,N6-tetrakis(4-methoxyphenyl)azulene-2,6-diamine
• Formula: C38 H34 N2 O4
• Calculated formula: C38 H34 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: 11.3794 ± 0.0003 Å
• b: 9.6787 ± 0.0002 Å
• c: 14.2709 ± 0.0003 Å
• α: 90°
• β: 107.337 ± 0.003°
• γ: 90°
• Cell volume: 1500.36 ± 0.06 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No