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Information card for entry 1547167
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1547167.cif |
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Original paper (by DOI) | HTML |
Formula | C82 H64 N2 O4 |
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Calculated formula | C82 H64 N2 O4 |
SMILES | O=C1N(C(=O)c2ccc3c4cc5ccc6cc7c8ccc9C(=O)N(C(=O)c%10ccc(c%11cc%12cc(c%13ccc1c2c3%13)c4c1c%12c(c6c51)c7%11)c8c9%10)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.Cc1ccccc1.Cc1ccccc1 |
Title of publication | Electron-Poor Bowl-Shaped Polycyclic Aromatic Dicarboximides: Synthesis, Crystal Structures, and Optical and Redox Properties. |
Authors of publication | Shoyama, Kazutaka; Schmidt, David; Mahl, Magnus; Würthner, Frank |
Journal of publication | Organic letters |
Year of publication | 2017 |
Journal volume | 19 |
Journal issue | 19 |
Pages of publication | 5328 - 5331 |
a | 13.408 ± 0.0003 Å |
b | 14.6595 ± 0.0003 Å |
c | 31.3393 ± 0.0007 Å |
α | 90° |
β | 98.0086 ± 0.0012° |
γ | 90° |
Cell volume | 6099.8 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0653 |
Residual factor for significantly intense reflections | 0.0554 |
Weighted residual factors for significantly intense reflections | 0.1481 |
Weighted residual factors for all reflections included in the refinement | 0.1564 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1547167.html
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Users of the data should acknowledge the original authors of the
structural data.