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Information card for entry 4312234
Preview
| Coordinates | 4312234.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H8 N6 |
|---|---|
| Calculated formula | C16 H8 N6 |
| SMILES | n1c(c(nc(c1C#N)C#N)c1ncccc1)c1ncccc1 |
| Title of publication | Tetra-2,3-pyrazinoporphyrazines with Externally Appended Pyridine Rings. 1. Tetrakis-2,3-[5,6-di(2-pyridyl)pyrazino]porphyrazine: A New Macrocycle with Remarkable Electron-Deficient Properties |
| Authors of publication | Maria Pia Donzello; Zhongping Ou; Fabrizio Monacelli; Giampaolo Ricciardi; Corrado Rizzoli; Claudio Ercolani; Karl M. Kadish |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 8626 - 8636 |
| a | 16.977 ± 0.003 Å |
| b | 8.126 ± 0.002 Å |
| c | 20.628 ± 0.005 Å |
| α | 90 ± 0° |
| β | 90 ± 0° |
| γ | 90 ± 0° |
| Cell volume | 2845.7 ± 1.1 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0429 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for all reflections | 0.0961 |
| Weighted residual factors for all reflections included in the refinement | 0.096 |
| Goodness-of-fit parameter for all reflections | 0.909 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.945 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179161 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/22. |
4312234.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 {}' |
4312234.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4312234.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4312234.cif |
| 3739 | 2010-11-17 | ../uploads/cif-deposit/cod/cif Adding structures of 4312234 via cif-deposit CGI script. |
4312234.cif |
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