Information card for entry 4134702

Structure parameters

• Formula: C49 H31 B N8
• Calculated formula: C49 H31 B N8
• Title of publication: Synthesis and Optical Features of Axially and Peripherally Substituted Subporphyrins. A Paradigmatic Example of Charge Transfer versus Exciplex States.
• Authors of publication: Winterfeld, Kim A.; Lavarda, Giulia; Yoshida, Kota; Bayerlein, Maximilian J.; Kise, Koki; Tanaka, Takayuki; Osuka, Atsuhiro; Guldi, Dirk M.; Torres, Tomás; Bottari, Giovanni
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 17
• Pages of publication: 7920 - 7929
• a: 10.6906 ± 0.0002 Å
• b: 12.2749 ± 0.0002 Å
• c: 28.911 ± 0.0006 Å
• α: 90°
• β: 92.992 ± 0.002°
• γ: 90°
• Cell volume: 3788.7 ± 0.12 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.0685
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No