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Information card for entry 1555556
Preview
Coordinates | 1555556.cif |
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Original paper (by DOI) | HTML |
Formula | C22 H18 Br2 O4 |
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Calculated formula | C22 H18 Br2 O4 |
SMILES | Brc1ccc([C@H]2C(=C([C@H](C=C2)c2ccc(Br)cc2)C(=O)OC)C(=O)OC)cc1 |
Title of publication | Syntheses and Structures of Functionalized [9]Cycloparaphenylenes as Carbon Nanohoops Bearing Carbomethoxy and N-Phenylphthalimido Groups. |
Authors of publication | Li, Shuangjiang; Huang, Changfeng; Thakellapalli, Haresh; Farajidizaji, Behzad; Popp, Brian V.; Petersen, Jeffrey L.; Wang, Kung K. |
Journal of publication | Organic letters |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 9 |
Pages of publication | 2268 - 2271 |
a | 8.4295 ± 0.0003 Å |
b | 10.9126 ± 0.0004 Å |
c | 22.07 ± 0.0009 Å |
α | 90° |
β | 90.7067 ± 0.0013° |
γ | 90° |
Cell volume | 2030.02 ± 0.13 Å3 |
Cell temperature | 105 ± 2 K |
Ambient diffraction temperature | 105 ± 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 | 0.0556 |
Residual factor for significantly intense reflections | 0.0348 |
Weighted residual factors for significantly intense reflections | 0.0727 |
Weighted residual factors for all reflections included in the refinement | 0.0811 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1555556.html
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Users of the data should acknowledge the original authors of the
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