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Information card for entry 1549089
Preview
Coordinates | 1549089.cif |
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Original paper (by DOI) | HTML |
Formula | C70 H84 B2 O |
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Calculated formula | C70 H84 B2 O |
SMILES | [O]1(CCCC1)[B]1(CCB2c3c(ccc(c3)C(C)(C)C)c3c2cc(cc3)C(C)(C)C)c2c(ccc(c2)C(C)(C)C)c2c1cc(cc2)C(C)(C)C.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1 |
Title of publication | A redox-active diborane platform performs C(sp<sup>3</sup>)-H activation and nucleophilic substitution reactions. |
Authors of publication | Kaese, Thomas; Trageser, Timo; Budy, Hendrik; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias |
Journal of publication | Chemical science |
Year of publication | 2018 |
Journal volume | 9 |
Journal issue | 15 |
Pages of publication | 3881 - 3891 |
a | 10.4041 ± 0.0003 Å |
b | 11.5484 ± 0.0003 Å |
c | 25.736 ± 0.0007 Å |
α | 79.323 ± 0.002° |
β | 85.313 ± 0.002° |
γ | 81.22 ± 0.002° |
Cell volume | 2998.51 ± 0.14 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 | 0.0782 |
Residual factor for significantly intense reflections | 0.0673 |
Weighted residual factors for significantly intense reflections | 0.1755 |
Weighted residual factors for all reflections included in the refinement | 0.1838 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
228816 (current) | 2019-11-17 | cif/ Updating files of 1549081, 1549082, 1549083, 1549084, 1549085, 1549086, 1549087, 1549088, 1549089 Original log message: Adding full bibliography for 1549081--1549089.cif. |
1549089.cif |
207020 | 2018-03-20 | cif/ Adding structures of 1549081, 1549082, 1549083, 1549084, 1549085, 1549086, 1549087, 1549088, 1549089 via cif-deposit CGI script. |
1549089.cif |
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Users of the data should acknowledge the original authors of the
structural data.