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Information card for entry 1571414
Preview
Coordinates | 1571414.cif |
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Original paper (by DOI) | HTML |
Formula | C12 H7 Br2 I |
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Calculated formula | C12 H7 Br2 I |
Title of publication | Easy access to polyhalogenated biaryls: regioselective (di)halogenation of hypervalent bromines and chlorines. |
Authors of publication | Carter Martos, Daniel; de Abreu, Maxime; Hauk, Pascal; Fackler, Philipp; Wencel-Delord, Joanna |
Journal of publication | Chemical science |
Year of publication | 2024 |
Journal volume | 15 |
Journal issue | 18 |
Pages of publication | 6770 - 6776 |
a | 7.5376 ± 0.0009 Å |
b | 7.932 ± 0.0009 Å |
c | 11.5935 ± 0.0012 Å |
α | 82.325 ± 0.004° |
β | 74.766 ± 0.004° |
γ | 65.24 ± 0.003° |
Cell volume | 607.1 ± 0.12 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.0399 |
Residual factor for significantly intense reflections | 0.0288 |
Weighted residual factors for significantly intense reflections | 0.0641 |
Weighted residual factors for all reflections included in the refinement | 0.0688 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
292910 (current) | 2024-07-05 | cif/ Updating files of 1571414, 1571415, 1571416, 1571417 Original log message: Adding full bibliography for 1571414--1571417.cif. |
1571414.cif |
291147 | 2024-04-10 | cif/ Adding structures of 1571414, 1571415, 1571416, 1571417 via cif-deposit CGI script. |
1571414.cif |
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Users of the data should acknowledge the original authors of the
structural data.