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Information card for entry 7027064
Preview
| Coordinates | 7027064.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,3,7,8,12,13-Hexabromo-17,18-diethyl- 5,10,15,20-tetraphenylporphyrin |
|---|---|
| Formula | C50 H36 Br6 Cl4 N4 |
| Calculated formula | C50 H36 Br6 Cl4 N4 |
| Title of publication | Non-planar porphyrins with mixed substituent pattern: bromination and formylation of ethyl-substituted tetraphenylporphyrins and tetraalkylporphyrins |
| Authors of publication | Senge, Mathias O.; Gerstung, Vanessa; Ruhlandt-Senge, Karin; Runge, Steffen; Lehmann, Ingo |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 1998 |
| Journal issue | 24 |
| Pages of publication | 4187 |
| a | 13.299 ± 0.003 Å |
| b | 17.047 ± 0.004 Å |
| c | 22.967 ± 0.005 Å |
| α | 100.051 ± 0.018° |
| β | 90.482 ± 0.019° |
| γ | 106.561 ± 0.017° |
| Cell volume | 4905 ± 2 Å3 |
| Cell temperature | 129 ± 2 K |
| Ambient diffraction temperature | 129 ± 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 | 0.0913 |
| Residual factor for significantly intense reflections | 0.0602 |
| Weighted residual factors for significantly intense reflections | 0.1386 |
| Weighted residual factors for all reflections included in the refinement | 0.1557 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288183 (current) | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name. |
7027064.cif |
| 179976 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/70. |
7027064.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 {}' |
7027064.cif |
| 94960 | 2014-01-28 | cif/ Adding structures of 7027057, 7027058, 7027059, 7027060, 7027061, 7027062, 7027063, 7027064, 7027065, 7027066 via cif-deposit CGI script. |
7027064.cif |
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Users of the data should acknowledge the original authors of the
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