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Information card for entry 7218538
Preview
| Coordinates | 7218538.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Trimer 5 |
|---|---|
| Formula | C25.13 H25.88 N3 Na O11 |
| Calculated formula | C25.1195 H25.8805 N3 Na O11 |
| SMILES | c1(c(cccc1NC(=O)c1c([O-])c(NC(=O)c2c(OC)c(N(=O)=O)ccc2)ccc1)C(=O)OC)OC.CO.[Na+].O |
| Title of publication | A Conformationally Switchable Fluorescent Oligophenol Foldamer for Selective Sensing of Copper(II) Ions |
| Authors of publication | Liu, Jiaqiang; Sun, Chang; Ma, Wenliang; Lu, Yu-Jing; Yu, Lin; Zhang, Kun; Zeng, Huaqiang |
| Journal of publication | RSC Adv. |
| Year of publication | 2014 |
| a | 15.2734 ± 0.0012 Å |
| b | 15.273 Å |
| c | 23.031 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5372.5 ± 0.6 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1212 |
| Residual factor for significantly intense reflections | 0.0818 |
| Weighted residual factors for significantly intense reflections | 0.1553 |
| Weighted residual factors for all reflections included in the refinement | 0.1703 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180516 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/85. |
7218538.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 {}' |
7218538.cif |
| 125542 | 2014-10-18 | cif/ Adding structures of 7218537, 7218538 via cif-deposit CGI script. |
7218538.cif |
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