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Information card for entry 2105745
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| Coordinates | 2105745.cif |
|---|---|
| Structure factors | 2105745.hkl |
| Original paper (by DOI) | HTML |
| Common name | CsDDQx2H2O |
|---|---|
| Formula | C8 H4 Cl2 Cs N2 O4 |
| Calculated formula | C8 H4 Cl2 Cs N2 O4 |
| SMILES | [Cs+].ClC1=C(Cl)C(=O)C(=C(C1=O)C#N)C#N.O.O |
| Title of publication | Spin-coupling in dimers of 2,3-dicyano-5,6-dichlorosemiquinone radical anions in the crystalline state |
| Authors of publication | Molčanov, Krešimir; Babić, Darko; Kojić-Prodić, Biserka; Stare, Jernej; Maltar-Strmečki, Nadica; Androš, Lidija |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | 181 - 190 |
| a | 6.5601 ± 0.0003 Å |
| b | 18.152 ± 0.001 Å |
| c | 9.7345 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1159.17 ± 0.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0609 |
| Residual factor for significantly intense reflections | 0.0589 |
| Weighted residual factors for significantly intense reflections | 0.1568 |
| Weighted residual factors for all reflections included in the refinement | 0.1591 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181876 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/57. |
2105745.cif 2105745.hkl |
| 180915 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/57. |
2105745.cif 2105745.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2105745.cif 2105745.hkl |
| 104716 | 2014-03-11 | cif/ hkl/ Adding structures of 2105741, 2105742, 2105743, 2105744, 2105745 via cif-deposit CGI script. |
2105745.cif 2105745.hkl |
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Users of the data should acknowledge the original authors of the
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