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Information card for entry 4109230
Preview
| Coordinates | 4109230.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Dibutyl-N-propyl-PHTZ |
|---|---|
| Chemical name | 2,7-Di-tert-butyl-N-isopropyl-phenothiazine |
| Formula | C23 H31 N S |
| Calculated formula | C23 H31 N S |
| Title of publication | Continuum of Outer- and Inner-Sphere Mechanisms for Organic Electron Transfer. Steric Modulation of the Precursor Complex in Paramagnetic (Ion-Radical) Self-Exchanges |
| Authors of publication | Sergiy V. Rosokha; Jay K. Kochi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 3683 - 3697 |
| a | 17.87 ± 0.02 Å |
| b | 25.24 ± 0.05 Å |
| c | 10.08 ± 0.02 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4546 ± 14 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.1521 |
| Residual factor for significantly intense reflections | 0.069 |
| Weighted residual factors for significantly intense reflections | 0.2121 |
| Weighted residual factors for all reflections included in the refinement | 0.2404 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109230.cif |
| 178838 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/92. |
4109230.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109230.cif |
| 57985 | 2012-05-23 | cif/ Adding structures of 4109230 via cif-deposit CGI script. |
4109230.cif |
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Users of the data should acknowledge the original authors of the
structural data.