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Information card for entry 7052270
Preview
| Coordinates | 7052270.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H35 Cl3 N6 O2 |
|---|---|
| Calculated formula | C29 H35 Cl3 N6 O2 |
| SMILES | [nH]1c([nH+]c2c1cccc2)C1CC(CC(C1)c1[nH]c2ccccc2[nH+]1)c1[nH]c2ccccc2[nH+]1.OC.OC.[Cl-].[Cl-].[Cl-] |
| Title of publication | Conformational effects in molecular tectons containing protonated benzimidazole cations |
| Authors of publication | Anita Kübel-Pollak; Craig J. Matthews; Simon Verdan; Bernard Bocquet; Xavier Melich; Alan F. Williams; Francine Lavergnat; Pierre-Yves Morgantini; Gérald Bernardinelli |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2006 |
| Journal volume | 30 |
| Journal issue | 6 |
| Pages of publication | 851 |
| a | 8.5221 ± 0.0007 Å |
| b | 11.804 ± 0.001 Å |
| c | 14.884 ± 0.001 Å |
| α | 90° |
| β | 95.929 ± 0.007° |
| γ | 90° |
| Cell volume | 1489.2 ± 0.2 Å3 |
| Cell temperature | 200 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for all reflections included in the refinement | 0.049 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.47 |
| Diffraction radiation wavelength | 1.54183 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7052270.cif |
| 180076 | 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 7/05/22. |
7052270.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 {}' |
7052270.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052270.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052270.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7052270.cif |
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Users of the data should acknowledge the original authors of the
structural data.