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Information card for entry 4500079
Preview
| Coordinates | 4500079.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H28 N4 O8 |
|---|---|
| Calculated formula | C49 H28 N4 O8 |
| SMILES | C12(c3c(c4c1cc(cc4)c1cc(ccc1)N(=O)=O)ccc(c3)c1cc(ccc1)N(=O)=O)c1c(c3c2cc(cc3)c2cc(ccc2)N(=O)=O)ccc(c1)c1cc(ccc1)N(=O)=O |
| Title of publication | Weakly Bonded Molecular Networks Built from Tetranitro and Tetracyanospirobifluorenes |
| Authors of publication | Eric Demers; Thierry Maris; Janie Cabana; Jean-Hugues Fournier; James D. Wuest |
| Journal of publication | Cryst. Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Pages of publication | 1237 - 1245 |
| a | 12.3873 ± 0.0003 Å |
| b | 12.3873 ± 0.0003 Å |
| c | 24.1863 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3711.27 ± 0.17 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.044 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.1104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179531 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/00. |
4500079.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 {}' |
4500079.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4500079.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4500079.cif |
| 26819 | 2011-09-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4500075, 4500076, 4500077, 4500078, 4500079, 4500080 via cif-deposit CGI script. |
4500079.cif |
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Users of the data should acknowledge the original authors of the
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