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Information card for entry 7151562
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| Coordinates | 7151562.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 7-Carboxy-2,4-dimethyl-5H-benzo[b][1,4]diazepin-ium picrate |
|---|---|
| Formula | C19 H19 N5 O10 |
| Calculated formula | C19 H19 N5 O10 |
| SMILES | [NH+]1=C(C=C(Nc2cc(ccc12)C(=O)O)C)C.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.OC |
| Title of publication | On benzo[b][1,4]diazepinium-olates, -thiolates and -carboxylates as anti-Hückel mesomeric betaines. |
| Authors of publication | Schmidt, Andreas; Shilabin, Abbas Gholipour; Nieger, Martin |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2003 |
| Journal volume | 1 |
| Journal issue | 23 |
| Pages of publication | 4342 - 4350 |
| a | 8.8117 ± 0.0002 Å |
| b | 11.0726 ± 0.0002 Å |
| c | 11.2477 ± 0.0003 Å |
| α | 79.339 ± 0.001° |
| β | 73.059 ± 0.001° |
| γ | 86.946 ± 0.001° |
| Cell volume | 1031.68 ± 0.04 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0519 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1165 |
| Weighted residual factors for all reflections included in the refinement | 0.1218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180301 (current) | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/15. |
7151562.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 {}' |
7151562.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151562.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151562.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
7151562.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7151562.cif |
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Users of the data should acknowledge the original authors of the
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