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Information card for entry 4125913
Preview
Coordinates | 4125913.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | TCNE-05 |
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Formula | C40.5 H10.5 B Cl1.5 F12 N11 |
Calculated formula | C40.5 H10.5 B Cl1.5 F12 N11 |
Title of publication | Subphthalocyanines Axially Substituted with a Tetracyanobuta-1,3-diene-Aniline Moiety: Synthesis, Structure, and Physicochemical Properties. |
Authors of publication | Winterfeld, Kim A.; Lavarda, Giulia; Guilleme, Julia; Sekita, Michael; Guldi, Dirk M.; Torres, Tomás; Bottari, Giovanni |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
Journal volume | 139 |
Journal issue | 15 |
Pages of publication | 5520 - 5529 |
a | 16.4663 ± 0.0007 Å |
b | 17.045 ± 0.0006 Å |
c | 16.9234 ± 0.0007 Å |
α | 90° |
β | 117.894 ± 0.002° |
γ | 90° |
Cell volume | 4198 ± 0.3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.24 |
Residual factor for significantly intense reflections | 0.1031 |
Weighted residual factors for significantly intense reflections | 0.284 |
Weighted residual factors for all reflections included in the refinement | 0.37 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
Diffraction radiation wavelength | 0.71073 Å |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4125913.html
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