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Information card for entry 7051258
Preview
| Coordinates | 7051258.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3:1 molecular complex of phenazine and 5,10-dihydrophenazine |
|---|---|
| Formula | C48 H34 N8 |
| Calculated formula | C48 H34 N8 |
| SMILES | c1cc2nc3ccccc3nc2cc1.c1cc2nc3ccccc3nc2cc1.c1cc2Nc3c(cccc3)Nc2cc1.c1cc2nc3ccccc3nc2cc1 |
| Title of publication | Role of weak hydrogen bonds in the crystal structures of phenazine, 5,10-dihydrophenazine and their 1:1 and 3:1 molecular complexes |
| Authors of publication | Thalladi, Venkat R.; Smolka, Tanja; Gehrke, Annette; Boese, Roland; Sustmann, Reiner |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2000 |
| Journal volume | 24 |
| Journal issue | 3 |
| Pages of publication | 143 |
| a | 9.0262 ± 0.0015 Å |
| b | 9.6761 ± 0.0015 Å |
| c | 11.2416 ± 0.0018 Å |
| α | 72.522 ± 0.002° |
| β | 80.196 ± 0.003° |
| γ | 77.597 ± 0.003° |
| Cell volume | 908.7 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1112 |
| Residual factor for significantly intense reflections | 0.0629 |
| Weighted residual factors for significantly intense reflections | 0.1579 |
| Weighted residual factors for all reflections included in the refinement | 0.2075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180066 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/12. |
7051258.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
7051258.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 {}' |
7051258.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7051258.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7051258.cif |
| 3898 | 2010-12-09 | cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line. |
7051258.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. |
7051258.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
7051258.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7051258.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
7051258.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
7051258.cif |
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Users of the data should acknowledge the original authors of the
structural data.