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Information card for entry 4112999
Preview
| Coordinates | 4112999.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | metallomesogen |
|---|---|
| Formula | C88 H84 Cl Cu N12 O20 |
| Calculated formula | C88 H84 Cl Cu N12 O20 |
| SMILES | [Cu]12([n]3c(ccc4ccc5ccc([n]1c5c34)COC(=O)c1cc(c(c(c1)NC(=O)c1cc(cc(c1)OC)OC)C)NC(=O)c1cc(cc(c1)OC)OC)C)[n]1c(ccc3ccc4ccc([n]2c4c13)COC(=O)c1cc(c(c(c1)NC(=O)c1cc(cc(c1)OC)OC)C)NC(=O)c1cc(cc(c1)OC)OC)C.Cl(=O)(=O)(=O)[O-].N#CC.N#CC.N#CC.N#CC |
| Title of publication | Tuning Organogels and Mesophases with Phenanthroline Ligands and Their Copper Complexes by Inter- to Intramolecular Hydrogen Bonds |
| Authors of publication | Raymond Ziessel; Guillaume Pickaert; Franck Camerel; Bertrand Donnio; Daniel Guillon; Michèle Cesario; Thierry Prangé |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 12403 - 12413 |
| a | 15.89 ± 0.003 Å |
| b | 16.327 ± 0.003 Å |
| c | 17.777 ± 0.003 Å |
| α | 79.5 ± 0.05° |
| β | 72.02 ± 0.05° |
| γ | 73.9 ± 0.05° |
| Cell volume | 4191 ± 2 Å3 |
| Cell temperature | 450 ± 2 K |
| Ambient diffraction temperature | 177 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1121 |
| Residual factor for significantly intense reflections | 0.0992 |
| Weighted residual factors for all reflections | 0.2659 |
| Weighted residual factors for all reflections included in the refinement | 0.2417 |
| Goodness-of-fit parameter for all reflections | 1.089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.135 |
| Diffraction radiation wavelength | 0.982 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178900 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/29. |
4112999.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
4112999.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112999.cif |
| 65418 | 2012-09-05 | cif/ Adding structures of 4112999 via cif-deposit CGI script. |
4112999.cif |
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