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Information card for entry 4113076
Preview
| Coordinates | 4113076.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 5,15-Bis(1,3-dithanyl)-10,20-diphenylporphyrin |
|---|---|
| Formula | C40 H34 N4 S4 |
| Calculated formula | C40 H34 N4 S4 |
| Title of publication | The Dithianyl Group as a Synthon in Porphyrin Chemistry: Condensation Reactions and Preparation of Formylporphyrins under Basic Conditions |
| Authors of publication | Mathias O. Senge; Sabine S. Hatscher; Arno Wiehe; Katja Dahms; Andrea Kelling |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 13634 - 13635 |
| a | 6.6701 ± 0.0007 Å |
| b | 12.0093 ± 0.0016 Å |
| c | 21.684 ± 0.003 Å |
| α | 90° |
| β | 92.974 ± 0.009° |
| γ | 90° |
| Cell volume | 1734.6 ± 0.4 Å3 |
| Cell temperature | 210 ± 2 K |
| Ambient diffraction temperature | 210 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.125 |
| Residual factor for significantly intense reflections | 0.0581 |
| Weighted residual factors for significantly intense reflections | 0.0994 |
| Weighted residual factors for all reflections included in the refinement | 0.1166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.891 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178901 (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 4/11/30. |
4113076.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 {}' |
4113076.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113076.cif |
| 65496 | 2012-09-05 | cif/ Adding structures of 4113076 via cif-deposit CGI script. |
4113076.cif |
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