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Information card for entry 4023031
Preview
| Coordinates | 4023031.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5,10,15,20-tetratolyl-22,24-dioxadiazuliporphyrinogen |
|---|---|
| Formula | C61 H49 Cl3 O2 |
| Calculated formula | C61 H49 Cl3 O2 |
| SMILES | c12c3cccccc3c(c2)[C@H](c2ccc([C@H](c3cc(c4cccccc34)[C@H](c3ccc([C@H]1c1ccc(cc1)C)o3)c1ccc(cc1)C)c1ccc(cc1)C)o2)c1ccc(cc1)C.ClC(Cl)Cl |
| Title of publication | Dioxadiazuliporphyrin: A Near-IR Redox Switchable Chromophore |
| Authors of publication | Natasza Sprutta; Marta Siczek; Lechosław Latos-Grażyński; Miłosz Pawlicki; Ludmiła Szterenberg; Tadeusz Lis |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2007 |
| Journal volume | 72 |
| Pages of publication | 9501 - 9509 |
| a | 11.13 ± 0.004 Å |
| b | 13.871 ± 0.005 Å |
| c | 17.619 ± 0.006 Å |
| α | 73.23 ± 0.03° |
| β | 77.02 ± 0.03° |
| γ | 65.93 ± 0.03° |
| Cell volume | 2360.1 ± 1.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0794 |
| Residual factor for significantly intense reflections | 0.0631 |
| Weighted residual factors for significantly intense reflections | 0.173 |
| Weighted residual factors for all reflections included in the refinement | 0.1846 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4023031.cif |
| 178409 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/30. |
4023031.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4023031.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4023031.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4023031.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4023031.cif |
| 430 | 2008-07-18 | Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition. |
4023031.cif |
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Users of the data should acknowledge the original authors of the
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