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Information card for entry 1507024
Preview
| Coordinates | 1507024.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C42 H29 Cl2 N3 S3 |
|---|---|
| Calculated formula | C43 H29 Cl2 N3 S3 |
| SMILES | ClCCl.S1c2c(N(c3c1cc(N1c4ccccc4Sc4ccccc14)cc3)c1ccccc1)ccc(N1c3ccccc3Sc3ccccc13)c2 |
| Title of publication | Remarkable structure deformation in phenothiazine trimer radical cation. |
| Authors of publication | Okamoto, Toshihiro; Kuratsu, Masato; Kozaki, Masatoshi; Hirotsu, Ken; Ichimura, Akio; Matsushita, Toshio; Okada, Keiji |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 20 |
| Pages of publication | 3493 - 3496 |
| a | 10.713 ± 0.001 Å |
| b | 12.332 ± 0.002 Å |
| c | 15.377 ± 0.003 Å |
| α | 82.115 ± 0.012° |
| β | 82.148 ± 0.012° |
| γ | 62.851 ± 0.008° |
| Cell volume | 1784.3 ± 0.5 Å3 |
| Cell temperature | 173.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.078 |
| Weighted residual factors for all reflections included in the refinement | 0.173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.926 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507024.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1507024.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507024.cif |
| 51618 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507024 via cif-deposit CGI script. |
1507024.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.