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Information card for entry 4310221
Preview
| Coordinates | 4310221.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C24 H18 N6 O3 S |
|---|---|
| Calculated formula | C24 H18 N6 O3 S |
| SMILES | S(=O)(=O)([O-])c1ccc(cc1)C.n1c(c(nc(c1C#N)C#N)c1ncccc1)c1[n+](cccc1)C |
| Title of publication | Tetra-2,3-pyrazinoporphyrazines with Externally Appended Pyridine Rings. 3. A New Highly Electron-Deficient Octacationic Macrocycle: Tetrakis-2,3-[5,6-di{2-(N-methyl)pyridiniumyl}pyrazino]porphyrazine, [(2-Mepy)8TPyzPzH2]8+ |
| Authors of publication | Costanza Bergami; Maria Pia Donzello; Claudio Ercolani; Fabrizio Monicelli; Karl M. Kadish; Corrado Rizzoli |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 9852 - 9861 |
| a | 14.178 ± 0.003 Å |
| b | 14.442 ± 0.004 Å |
| c | 11.4 ± 0.002 Å |
| α | 90 ± 0° |
| β | 90 ± 0° |
| γ | 90 ± 0° |
| Cell volume | 2334.2 ± 0.9 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0474 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for all reflections | 0.1334 |
| Weighted residual factors for all reflections included in the refinement | 0.1138 |
| Goodness-of-fit parameter for all reflections | 1.062 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4310221.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4310221.cif |
| 179141 | 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 4/31/02. |
4310221.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 {}' |
4310221.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4310221.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4310221.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4310221.cif |
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Users of the data should acknowledge the original authors of the
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