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Information card for entry 4029942
Preview
| Coordinates | 4029942.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41 H30 N6 O4 |
|---|---|
| Calculated formula | C41 H30 N6 O4 |
| SMILES | C1(=O)c2cc3CN4CN(c3c3c2c(C(=O)N1CCc1ccncc1)ccc3)Cc1cc2C(=O)N(C(=O)c3c2c(c41)ccc3)CCc1ccncc1 |
| Title of publication | Supramolecular Approach to Enantioselective DNA Recognition Using Enantiomerically Resolved Cationic 4-Amino-1,8-naphthalimide-Based Tröger's Bases. |
| Authors of publication | Banerjee, Swagata; Bright, Sandra A.; Smith, Jayden A.; Burgeat, Jeremy; Martinez-Calvo, Miguel; Williams, D. Clive; Kelly, John M.; Gunnlaugsson, Thorfinnur |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 19 |
| Pages of publication | 9272 - 9283 |
| a | 16.672 ± 0.0012 Å |
| b | 9.9486 ± 0.0007 Å |
| c | 18.7198 ± 0.0013 Å |
| α | 90° |
| β | 90.02° |
| γ | 90° |
| Cell volume | 3104.9 ± 0.4 Å3 |
| Cell temperature | 102 ± 2 K |
| Ambient diffraction temperature | 102 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.0971 |
| Weighted residual factors for all reflections included in the refinement | 0.1055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178478 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/99. |
4029942.cif |
| 124813 | 2014-10-06 | cif/ Updating files of 4029942 Original log message: Adding full bibliography for 4029942.cif. |
4029942.cif |
| 124003 | 2014-09-19 | cif/ Adding structures of 4029942 via cif-deposit CGI script. |
4029942.cif |
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Users of the data should acknowledge the original authors of the
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