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Information card for entry 4134701
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Coordinates | 4134701.cif |
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Original paper (by DOI) | HTML |
Common name | SubPTCBDaniline_axial_E2 |
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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 Å3 |
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 |
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