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Information card for entry 4511078
Preview
| Coordinates | 4511078.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H34 N2 O16 |
|---|---|
| Calculated formula | C46 H30 N2 O18 |
| SMILES | c1c[nH+]ccc1/C=C/c1cc[nH+]cc1.OC(=O)c1c(c(ccc1)C(=O)[O-])c1c(cccc1C(=O)O)C(=O)O.CO.c1(c(cccc1C(=O)[O-])C(=O)O)c1c(cccc1C(=O)O)C(=O)O.CO |
| Title of publication | Cocrystal and Salts of 2,2′,6,6′-Tetracarboxybiphenyl with Bis(pyridyl) Derivatives: Eight-fold Interpenetrated Diamondoid and Layered Networks |
| Authors of publication | Roy, Sandipan; Mahata, Goutam; Biradha, Kumar |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 12 |
| Pages of publication | 5006 |
| a | 8.2971 ± 0.0015 Å |
| b | 10.3056 ± 0.0019 Å |
| c | 13.077 ± 0.002 Å |
| α | 99.905 ± 0.005° |
| β | 99.603 ± 0.005° |
| γ | 104.396 ± 0.005° |
| Cell volume | 1040.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0677 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1496 |
| Weighted residual factors for all reflections included in the refinement | 0.163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.802 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179657 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/10. |
4511078.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 {}' |
4511078.cif |
| 114685 | 2014-05-29 | cif/ Adding structures of 4511078, 4511079, 4511080, 4511081, 4511082 via cif-deposit CGI script. |
4511078.cif |
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Users of the data should acknowledge the original authors of the
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