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Information card for entry 4125513
Preview
Coordinates | 4125513.cif |
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Original paper (by DOI) | HTML |
Formula | C26 H22 B2 N4 O4 |
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Calculated formula | C26 H22 B2 N4 O4 |
SMILES | B(c1ccccc1)(O)O.c12ccccc2nc2nc3ccccc3nc2n1.B(c1ccccc1)(O)O |
Title of publication | Versatile Self-Adapting Boronic Acids for H-Bond Recognition: From Discrete to Polymeric Supramolecules. |
Authors of publication | Georgiou, Irene; Kervyn, Simon; Rossignon, Alexandre; De Leo, Federica; Wouters, Johan; Bruylants, Gilles; Bonifazi, Davide |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
Journal volume | 139 |
Journal issue | 7 |
Pages of publication | 2710 - 2727 |
a | 7.4283 ± 0.0008 Å |
b | 8.3837 ± 0.0009 Å |
c | 10.8769 ± 0.0012 Å |
α | 95.785 ± 0.009° |
β | 103.104 ± 0.009° |
γ | 114.473 ± 0.011° |
Cell volume | 585.8 ± 0.13 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0883 |
Residual factor for significantly intense reflections | 0.0655 |
Weighted residual factors for significantly intense reflections | 0.1889 |
Weighted residual factors for all reflections included in the refinement | 0.1951 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.359 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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