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Information card for entry 1505692
Preview
| Coordinates | 1505692.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C64 H67 N6 O25.5 S4 |
|---|---|
| Calculated formula | C64 H47 N6 O25.25 S4 |
| SMILES | S(=O)(=O)([O-])c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2.n1cccc2ccc3ccc[nH+]c3c12.n1cccc2ccc3ccc[nH+]c3c12.n1cccc2ccc3ccc[nH+]c3c12.O.O.O.O.O.O.O.O.O |
| Title of publication | The structure and thermodynamics of calix[n]arene complexes with dipyridines and phenanthroline in aqueous solution studied by microcalorimetry and NMR spectroscopy. |
| Authors of publication | Liu, Yu; Guo, Dong-Sheng; Zhang, Heng-Yi; Ma, Yu-Hong; Yang, En-Cui |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2006 |
| Journal volume | 110 |
| Journal issue | 7 |
| Pages of publication | 3428 - 3434 |
| a | 14.257 ± 0.004 Å |
| b | 38.099 ± 0.01 Å |
| c | 16.146 ± 0.004 Å |
| α | 90° |
| β | 105.981 ± 0.005° |
| γ | 90° |
| Cell volume | 8431 ± 4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.2965 |
| Residual factor for significantly intense reflections | 0.1654 |
| Weighted residual factors for significantly intense reflections | 0.3793 |
| Weighted residual factors for all reflections included in the refinement | 0.4583 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.236 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1505692.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 {}' |
1505692.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505692.cif |
| 47662 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505692 via cif-deposit CGI script. |
1505692.cif |
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