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Information card for entry 1508667
Preview
Coordinates | 1508667.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C92.25 H46 |
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Calculated formula | C80 H32 |
SMILES | C123C4=C5C(c6c1c1c(cc6)ccc6c1c3c(cc6)C=C4)(c1c2c2c3c4c1ccc1ccc6ccc(cc2)c3c6c41)c1c(c2c5c3ccc4c5c3c3c6c(ccc(cc4)c56)ccc23)c2c3c4c1ccc1c4c4c3c(cc2)ccc4cc1 |
Title of publication | Corannulene subunit acts as a diene in a cycloaddition reaction: synthesis of C80H32 corannulyne tetramer. |
Authors of publication | Yanney, Michael; Fronczek, Frank R.; Sygula, Andrzej |
Journal of publication | Organic letters |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 18 |
Pages of publication | 4942 - 4945 |
a | 15.7767 ± 0.001 Å |
b | 14.3048 ± 0.001 Å |
c | 24.0147 ± 0.0016 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5419.7 ± 0.6 Å3 |
Cell temperature | 90 ± 0.5 K |
Ambient diffraction temperature | 90 ± 0.5 K |
Number of distinct elements | 2 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.0824 |
Residual factor for significantly intense reflections | 0.0553 |
Weighted residual factors for significantly intense reflections | 0.1065 |
Weighted residual factors for all reflections included in the refinement | 0.1168 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.955 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1508667.html
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Users of the data should acknowledge the original authors of the
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