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Information card for entry 7052880
Preview
| Coordinates | 7052880.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C56 H52 N4 O6 |
|---|---|
| Calculated formula | C56 H52 N4 O6 |
| SMILES | O(c1c2cccc1Cc1cccc(c1OCCC)Cc1cccc(c1OCC(=O)Nc1cc3ccccc3nc1)Cc1cccc(c1OCCC)C2)CC(=O)Nc1cc2ccccc2nc1 |
| Title of publication | Cation-induced fluorescent excimer emission in calix[4]arene-chemosensors bearing quinoline as a fluorogenic unit: experimental, molecular modeling and crystallographic studies |
| Authors of publication | Patra, Subrata; Gunupuru, Ravi; Lo, Rabindranath; Suresh, E.; Ganguly, Bishwajit; Paul, Parimal |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2012 |
| Journal volume | 36 |
| Journal issue | 4 |
| Pages of publication | 988 |
| a | 28.539 ± 0.004 Å |
| b | 17.712 ± 0.002 Å |
| c | 36.055 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 18225 ± 4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.135 |
| Residual factor for significantly intense reflections | 0.0967 |
| Weighted residual factors for significantly intense reflections | 0.1662 |
| Weighted residual factors for all reflections included in the refinement | 0.1797 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.186 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7052880.cif |
| 180082 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/28. |
7052880.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052880.cif |
| 52203 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 7052878, 7052879, 7052880, 7052881, 7052882 via cif-deposit CGI script. |
7052880.cif |
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Users of the data should acknowledge the original authors of the
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