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Information card for entry 4502149
Preview
| Coordinates | 4502149.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,2'-methylenebis(4-nitrophenol) |
|---|---|
| Formula | C13 H10 N2 O6 |
| Calculated formula | C13 H10 N2 O6 |
| SMILES | Oc1c(cc(cc1)N(=O)=O)Cc1c(O)ccc(c1)N(=O)=O |
| Title of publication | Hirshfeld Surface Analysis of Substituted Phenols |
| Authors of publication | Martin, Adam D.; Hartlieb, Karel J.; Sobolev, Alexandre N.; Raston, Colin L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 12 |
| Pages of publication | 5302 |
| a | 9.547 ± 0.007 Å |
| b | 11.459 ± 0.004 Å |
| c | 12.227 ± 0.006 Å |
| α | 75.44 ± 0.03° |
| β | 89.25 ± 0.05° |
| γ | 71.88 ± 0.04° |
| Cell volume | 1227.4 ± 1.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.139 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179552 (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 4/50/21. |
4502149.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 {}' |
4502149.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502149.cif |
| 36267 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502149 via cif-deposit CGI script. |
4502149.cif |
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Users of the data should acknowledge the original authors of the
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