Information card for entry 7123771

Structure parameters

• Formula: C46 H40 N2 O2
• Calculated formula: C46 H40 N2 O2
• Title of publication: Nitrogen-Doped Heptazethrene and Octazethrene Diradicaloids
• Authors of publication: Chow, Chi Hao Eugene; Han, Yi; Phan, Hoa; Wu, Jishan
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 20.508 ± 0.0005 Å
• b: 5.606 ± 0.0001 Å
• c: 28.8557 ± 0.0007 Å
• α: 90°
• β: 92.577 ± 0.001°
• γ: 90°
• Cell volume: 3314.12 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0481
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No