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Information card for entry 1506547
Preview
| Coordinates | 1506547.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C69 H67 N7 O7 |
|---|---|
| Calculated formula | C69 H67 N7 O7 |
| SMILES | O1CCN2CCOc3ccccc3CN(CCN(CCN(Cc3c1cccc3)Cc1c3ccccc3cc3ccccc13)CCN(Cc1c(OCC2)cccc1)c1c(N(=O)=O)cc(N(=O)=O)cc1)Cc1c2ccccc2cc2ccccc12 |
| Title of publication | Attachment of electron-withdrawing 2,4-dinitrobenzene groups to a cryptand-based receptor for Cu(II)/H+ specific exciplex and monomer emissions. |
| Authors of publication | Bag, Bamaprasad; Bharadwaj, Parimal K. |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 8 |
| Pages of publication | 1573 - 1576 |
| a | 12.495 ± 0.0003 Å |
| b | 33.601 ± 0.0001 Å |
| c | 14.107 ± 0.0002 Å |
| α | 90° |
| β | 110.001 ± 0.003° |
| γ | 90° |
| Cell volume | 5565.53 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0808 |
| Residual factor for significantly intense reflections | 0.061 |
| Weighted residual factors for significantly intense reflections | 0.1705 |
| Weighted residual factors for all reflections included in the refinement | 0.1836 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506547.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. |
1506547.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506547.cif |
| 50393 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506546, 1506547, 1506548, 1506549 via cif-deposit CGI script. |
1506547.cif |
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Users of the data should acknowledge the original authors of the
structural data.