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Information card for entry 7015694
Preview
| Coordinates | 7015694.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H24 Cl2 N8 Sn |
|---|---|
| Calculated formula | C44 H24 Cl2 N8 Sn |
| SMILES | [Sn]123(n4c5=C(c6ccc(=C(c7ccc(n17)C(=c1ccc(C(=c4cc5)c4ccc(cc4)C#N)[n]21)c1ccncc1)c1ccc(cc1)C#N)[n]36)c1ccncc1)(Cl)Cl |
| Title of publication | Open and closed states of a porphyrin based molecular turnstile. |
| Authors of publication | Lang, Thomas; Graf, Ernest; Kyritsakas, Nathalie; Hosseini, Mir Wais |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 14 |
| Pages of publication | 3517 - 3523 |
| a | 28.3515 ± 0.0017 Å |
| b | 14.9001 ± 0.0009 Å |
| c | 12.9781 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5482.5 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 52 |
| Hermann-Mauguin space group symbol | P n n a |
| Hall space group symbol | -P 2a 2bc |
| Residual factor for all reflections | 0.1372 |
| Residual factor for significantly intense reflections | 0.0775 |
| Weighted residual factors for significantly intense reflections | 0.1938 |
| Weighted residual factors for all reflections included in the refinement | 0.2069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179860 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/56. |
7015694.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 {}' |
7015694.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7015694.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7015694.cif |
| 21321 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7015694 via cif-deposit CGI script. |
7015694.cif |
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Users of the data should acknowledge the original authors of the
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