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Information card for entry 7052448
Preview
| Coordinates | 7052448.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H74 Cl2 N2 O10 |
|---|---|
| Calculated formula | C50 H74 Cl2 N2 O10 |
| SMILES | c12cc(c(O)cc1O)C(c1cc(c(O)cc1O)C(c1cc(c(O)cc1O)C(c1cc(c(O)cc1O)C2CCC)CCC)CCC)CCC.[Cl-].[Cl-].[N+]12(C)CC[N+](C)(CC1)CC2.OC.OC |
| Title of publication | Weak interactions between resorcinarenes and diquaternary alkyl ammonium cations |
| Authors of publication | Heidi Mansikkamäki; Christoph A. Schalley; Maija Nissinen; Kari Rissanen |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2005 |
| Journal volume | 29 |
| Journal issue | 1 |
| Pages of publication | 116 |
| a | 11.3877 ± 0.0002 Å |
| b | 12.5699 ± 0.0003 Å |
| c | 17.5983 ± 0.0004 Å |
| α | 99.359 ± 0.001° |
| β | 91.183 ± 0.001° |
| γ | 98.78 ± 0.001° |
| Cell volume | 2453.73 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1064 |
| Residual factor for significantly intense reflections | 0.0605 |
| Weighted residual factors for significantly intense reflections | 0.1282 |
| Weighted residual factors for all reflections included in the refinement | 0.1487 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180078 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/24. |
7052448.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 {}' |
7052448.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052448.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052448.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
7052448.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7052448.cif |
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Users of the data should acknowledge the original authors of the
structural data.