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Information card for entry 7110461
Preview
| Coordinates | 7110461.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C78 H84 Cl12 N8 Ni O |
|---|---|
| Calculated formula | C78.018 H84 Cl12 N8 Ni O |
| Title of publication | Decapitation of dihydroporphyrazinediol derivatives: synthesis and X-ray structure of a novel seco-porphyrazine |
| Authors of publication | Nie, Hanlin; Stern, Charlotte L.; Hoffman, Brian M.; Barrett, Anthony G. M. |
| Journal of publication | Chemical Communications |
| Year of publication | 1999 |
| Journal issue | 8 |
| Pages of publication | 703 |
| a | 14.923 ± 0.001 Å |
| b | 16.31 ± 0.001 Å |
| c | 17.626 ± 0.001 Å |
| α | 82.07 ± 0.001° |
| β | 71.52 ± 0.001° |
| γ | 80.38 ± 0.001° |
| Cell volume | 3995 ± 0.4 Å3 |
| Cell temperature | 153.2 K |
| Ambient diffraction temperature | 153.2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1555 |
| Residual factor for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections | 0.199 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections | 3.588 |
| Goodness-of-fit parameter for all reflections included in the refinement | 4.67 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7110461.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 {}' |
7110461.cif |
| 95220 | 2014-01-28 | cif/ Adding structures of 7110461 via cif-deposit CGI script. |
7110461.cif |
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Users of the data should acknowledge the original authors of the
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