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Information card for entry 4125822
Preview
Coordinates | 4125822.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C32 H34 B2 N4 O4 |
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Calculated formula | C32 H34 B2 N4 O4 |
SMILES | B(c1c(cc(cc1C)C)C)(O)O.n1c2nc3ccccc3nc2nc2ccccc12.B(c1c(cc(cc1C)C)C)(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 | 7.9753 ± 0.0009 Å |
b | 10.291 ± 0.002 Å |
c | 10.73 ± 0.003 Å |
α | 109.53 ± 0.02° |
β | 105.321 ± 0.017° |
γ | 104.113 ± 0.013° |
Cell volume | 745.1 ± 0.3 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 | 0.0604 |
Residual factor for significantly intense reflections | 0.0485 |
Weighted residual factors for significantly intense reflections | 0.1233 |
Weighted residual factors for all reflections included in the refinement | 0.1318 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
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/4125822.html
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Users of the data should acknowledge the original authors of the
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