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Information card for entry 4511079
Preview
| Coordinates | 4511079.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H30 N4 O8 |
|---|---|
| Calculated formula | C40 H30 N4 O8 |
| SMILES | c1c(ccnc1)/C=C/c1ccncc1.c1c(ccnc1)/C=C/c1ccncc1.O=C(c1c(c2c(cccc2C(=O)O)C(=O)O)c(ccc1)C(=O)O)O |
| 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 | 10.5299 ± 0.0015 Å |
| b | 16.484 ± 0.002 Å |
| c | 20.026 ± 0.003 Å |
| α | 90° |
| β | 92.652 ± 0.004° |
| γ | 90° |
| Cell volume | 3472.3 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1226 |
| Residual factor for significantly intense reflections | 0.0604 |
| Weighted residual factors for significantly intense reflections | 0.1361 |
| Weighted residual factors for all reflections included in the refinement | 0.1695 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4511079.cif |
| 179657 | 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. |
4511079.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 {}' |
4511079.cif |
| 114685 | 2014-05-29 | cif/ Adding structures of 4511078, 4511079, 4511080, 4511081, 4511082 via cif-deposit CGI script. |
4511079.cif |
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Users of the data should acknowledge the original authors of the
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