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Information card for entry 2021056
Preview
| Coordinates | 2021056.cif |
|---|---|
| Structure factors | 2021056.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4,4'-(2,4,8,10-Tetraoxa-3,9-diboraspiro[5.5]undecane-3,9-diyl)dibenzonitrile |
|---|---|
| Formula | C19 H16 B2 N2 O4 |
| Calculated formula | C19 H16 B2 N2 O4 |
| SMILES | O1CC2(COB1c1ccc(cc1)C#N)COB(OC2)c1ccc(cc1)C#N |
| Title of publication | Supramolecular arrangement and photophysical properties of a dinuclear cyanophenylboronic acid ester |
| Authors of publication | Cárdenas-Valenzuela, A. Jaquelin; Baldenebro-López, Jesús; Guerrero-Álvarez, Jorge A.; Höpfl, Herbert; Glossman-Mitnik, Daniel; Campos-Gaxiola, José J.; Cruz-Enríquez, Adriana |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 4 |
| a | 14.2967 ± 0.0014 Å |
| b | 11.5113 ± 0.0009 Å |
| c | 11.0913 ± 0.0009 Å |
| α | 90° |
| β | 105.465 ± 0.01° |
| γ | 90° |
| Cell volume | 1759.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.08 |
| Residual factor for significantly intense reflections | 0.0674 |
| Weighted residual factors for significantly intense reflections | 0.1382 |
| Weighted residual factors for all reflections included in the refinement | 0.1437 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.174 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021056.cif 2021056.hkl |
| 206979 | 2018-03-16 | cif/ hkl/ Adding structures of 2021056 via cif-deposit CGI script. |
2021056.cif 2021056.hkl |
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Users of the data should acknowledge the original authors of the
structural data.