Information card for entry 4134700

Structure parameters

• Formula: C45 H31 B Cl2 N8 O
• Calculated formula: C45 H31 B Cl2 N8 O
• 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: 12.657 ± 0.004 Å
• b: 12.75 ± 0.004 Å
• c: 13.869 ± 0.005 Å
• α: 108.039 ± 0.001°
• β: 115.597 ± 0.008°
• γ: 93.053 ± 0.003°
• Cell volume: 1873 ± 1.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No