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Information card for entry 1505068
Preview
| Coordinates | 1505068.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C21 H16 Cl4 N2 O6 |
|---|---|
| Calculated formula | C21 H16 Cl4 N2 O6 |
| SMILES | C1(C)(C)Oc2cc3c(cc2O1)OC(C)(C)O3.C1(=C(C(=O)C(=C(C1=O)C#N)C#N)Cl)Cl.C(Cl)Cl |
| Title of publication | Reversible interchange of charge-transfer versus electron-transfer states in organic electron transfer via cross-exchanges between diamagnetic (donor/acceptor) dyads. |
| Authors of publication | Sun, Duoli; Rosokha, Sergiy V.; Kochi, Jay K. |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2007 |
| Journal volume | 111 |
| Journal issue | 24 |
| Pages of publication | 6655 - 6666 |
| a | 10.422 ± 0.003 Å |
| b | 10.711 ± 0.003 Å |
| c | 10.787 ± 0.003 Å |
| α | 87.701 ± 0.007° |
| β | 74.392 ± 0.006° |
| γ | 89.976 ± 0.007° |
| Cell volume | 1158.7 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 all reflections | 0.1646 |
| Residual factor for significantly intense reflections | 0.0856 |
| Weighted residual factors for significantly intense reflections | 0.1347 |
| Weighted residual factors for all reflections included in the refinement | 0.1499 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.184 |
| Diffraction radiation wavelength | 0.71073 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. |
1505068.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505068.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505068.cif |
| 45321 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505068 via cif-deposit CGI script. |
1505068.cif |
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Users of the data should acknowledge the original authors of the
structural data.