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Information card for entry 4025719
Preview
| Coordinates | 4025719.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H34 N2 O2 |
|---|---|
| Calculated formula | C42 H34 N2 O2 |
| SMILES | O=C1Nc2c(cc(c3cccc4c3c(ccc4)c3cc(c(NC(=O)[C@@H]4[C@H]([C@@H](c5ccccc5)[C@H]14)c1ccccc1)cc3)C)cc2)C |
| Title of publication | Stereocontrolled Photodimerization with Congested 1,8-Bis(4'-anilino)naphthalene Templates |
| Authors of publication | Marwan W. Ghosn; Christian Wolf |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 6653 - 6659 |
| a | 13.583 ± 0.002 Å |
| b | 7.7892 ± 0.0013 Å |
| c | 31.307 ± 0.005 Å |
| α | 90° |
| β | 96.563 ± 0.002° |
| γ | 90° |
| Cell volume | 3290.6 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0957 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.1163 |
| Weighted residual factors for all reflections included in the refinement | 0.1289 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4025719.cif |
| 178436 | 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 4/02/57. |
4025719.cif |
| 177053 | 2016-02-29 | cif/4/02/57/ Fixing misspelt tag '_atom_site_symmetry_multiplicity': for i in $(cod-locate 4025719 4025720); do cif_correct_tags -r ~/src/cod-tools/trunk/tests/inputs/replacement_tags.lst $i \ | cif_filter -h $i \ | sponge $i done |
4025719.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025719.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025719.cif |
| 11524 | 2011-02-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4025719 via cif-deposit CGI script. |
4025719.cif |
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Users of the data should acknowledge the original authors of the
structural data.