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Information card for entry 4023214
Preview
| Coordinates | 4023214.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H22 Br2 O8 |
|---|---|
| Calculated formula | C22 H22 Br2 O8 |
| SMILES | Brc1c(c2c(c(c(Br)cc2C(=O)OCC)C(=O)OCC)c(c1)C(=O)OCC)C(=O)OCC |
| Title of publication | Rapid and Mild Synthesis of Functionalized Naphthalenediimides |
| Authors of publication | Ravuri S. K. Kishore; Velayutham Ravikumar; Gérald Bernardinelli; Naomi Sakai; Stefan Matile |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2008 |
| Journal volume | 73 |
| Pages of publication | 738 - 740 |
| a | 9.6278 ± 0.0006 Å |
| b | 9.7598 ± 0.0008 Å |
| c | 11.9405 ± 0.0007 Å |
| α | 90° |
| β | 90.372 ± 0.007° |
| γ | 90° |
| Cell volume | 1121.97 ± 0.13 Å3 |
| Cell temperature | 150 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 significantly intense reflections | 0.024 |
| Weighted residual factors for all reflections included in the refinement | 0.024 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.15 |
| 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. |
4023214.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4023214.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4023214.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4023214.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4023214.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4023214.cif |
| 762 | 2009-06-20 | cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition. |
4023214.cif |
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