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Information card for entry 4134171
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Coordinates | 4134171.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H13 N O2 |
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Calculated formula | C16 H13 N O2 |
SMILES | C12C(=CC3[C@H](C=C1)[C@@H]3C=C2)c1ccc(cc1)N(=O)=O |
Title of publication | Boronate Ester Bullvalenes. |
Authors of publication | Patel, Harshal D.; Tran, Thanh-Huyen; Sumby, Christopher J.; Pašteka, Lukáš F; Fallon, Thomas |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2020 |
Journal volume | 142 |
Journal issue | 8 |
Pages of publication | 3680 - 3685 |
a | 6.0297 ± 0.0002 Å |
b | 17.3499 ± 0.0005 Å |
c | 18.4258 ± 0.0007 Å |
α | 69.193 ± 0.003° |
β | 84.17 ± 0.003° |
γ | 86.052 ± 0.003° |
Cell volume | 1791.46 ± 0.11 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1 |
Residual factor for significantly intense reflections | 0.0576 |
Weighted residual factors for significantly intense reflections | 0.1145 |
Weighted residual factors for all reflections included in the refinement | 0.1306 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
Diffraction radiation probe | x-ray |
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/4134171.html
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