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Information card for entry 4501088
Preview
| Coordinates | 4501088.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H38 N2 O18 |
|---|---|
| Calculated formula | C42 H28 N2 O16 |
| SMILES | c1(c(C(=O)O)cccc1C(=O)O)c1c(cccc1C(=O)[O-])C(=O)O.c1(cc[nH+]cc1)c1cc[nH+]cc1.c1(c(cccc1C(=O)O)C(=O)O)c1c(cccc1C(=O)[O-])C(=O)O |
| Title of publication | Two-Component Supramolecular Organic Hosts as Colorimetric Indicators for Aromatic Guests: Visual Molecular Recognition via Cation−π Interactions |
| Authors of publication | Roy, Sandipan; Biradha, Kumar |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 9 |
| Pages of publication | 4120 |
| a | 8.103 ± 0.003 Å |
| b | 12.474 ± 0.008 Å |
| c | 12.498 ± 0.005 Å |
| α | 112.704 ± 0.019° |
| β | 106.631 ± 0.014° |
| γ | 96.29 ± 0.02° |
| Cell volume | 1081.5 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0609 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1435 |
| Weighted residual factors for all reflections included in the refinement | 0.155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.169 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179541 (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 4/50/10. |
4501088.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 {}' |
4501088.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501088.cif |
| 34746 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4501082, 4501083, 4501084, 4501085, 4501086, 4501087, 4501088, 4501089, 4501090, 4501091 via cif-deposit CGI script. |
4501088.cif |
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Users of the data should acknowledge the original authors of the
structural data.