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Information card for entry 1517982
Preview
| Coordinates | 1517982.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H22 N2 O3 |
|---|---|
| Calculated formula | C26 H22 N2 O3 |
| SMILES | O=C(N[C@H](c1cc2ccccc2cc1)C)c1nc(ccc1)C(=O)OCc1ccccc1 |
| Title of publication | The application of chiroptical spectroscopy (circular dichroism) in quantifying binding events in lanthanide directed synthesis of chiral luminescent self-assembly structures |
| Authors of publication | Kotova, Oxana; Blasco, Salvador; Twamley, Brendan; O'Brien, John; Peacock, Robert D.; Kitchen, Jonathan A.; Martínez-Calvo, Miguel; Gunnlaugsson, Thorfinnur |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 1 |
| Pages of publication | 457 |
| a | 5.4288 ± 0.0002 Å |
| b | 16.6067 ± 0.0006 Å |
| c | 11.4114 ± 0.0004 Å |
| α | 90° |
| β | 98.2867 ± 0.0018° |
| γ | 90° |
| Cell volume | 1018.05 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.031 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0762 |
| Weighted residual factors for all reflections included in the refinement | 0.0763 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1517982.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517982.cif |
| 130971 | 2015-02-04 | cif/ Updating files of 1517979, 1517980, 1517981, 1517982, 1517983 Original log message: Adding full bibliography for 1517979--1517983.cif. |
1517982.cif |
| 125259 | 2014-10-11 | cif/ Adding structures of 1517979, 1517980, 1517981, 1517982, 1517983 via cif-deposit CGI script. |
1517982.cif |
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Users of the data should acknowledge the original authors of the
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