Information card for entry 4134701

Structure parameters

• Common name: SubPTCBDaniline_axial_E2
• Formula: C49.5 H32 B Cl N8
• Calculated formula: C49.5 H32 B Cl 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: 11.0129 ± 0.0014 Å
• b: 13.4588 ± 0.0016 Å
• c: 15.067 ± 0.002 Å
• α: 108.158 ± 0.006°
• β: 90.077 ± 0.007°
• γ: 94.144 ± 0.006°
• Cell volume: 2115.8 ± 0.5 ų
• Cell temperature: 270 ± 2 K
• Ambient diffraction temperature: 270 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2096
• Residual factor for significantly intense reflections: 0.0977
• Weighted residual factors for significantly intense reflections: 0.2772
• Weighted residual factors for all reflections included in the refinement: 0.3459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No