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Information card for entry 4504823
Preview
| Coordinates | 4504823.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (H~4~Qim)~2~(CuCl~2~)~2~ |
|---|---|
| Formula | C16 H12 Cl4 Cu2 N8 O3 S2 |
| Calculated formula | C16 H24 Cl4 Cu2 N8 O3 S2 |
| SMILES | [Cu]1(Cl)(Cl)([O]=S(C)C)[n]2c[nH]cc2c2[n]1c([nH]c2)c1[nH]cc2[n]1[Cu](Cl)(Cl)([O]=S(C)C)[n]1c2c[nH]c1.O |
| Title of publication | Multidimensional Networks of π-Conjugated Oligomers: Crystal Structures of 4,4‘:2‘,2‘ ‘:4‘ ‘,4‘ ‘‘-Quaterimidazole in Hydrate, Protonated Salt, and Dinucleic Copper Complexes |
| Authors of publication | Murata, Tsuyoshi; Morita, Yasushi; Fukui, Kozo; Yakiyama, Yumi; Sato, Kazunobu; Shiomi, Daisuke; Takui, Takeji; Nakasuji, Kazuhiro |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 4 |
| Pages of publication | 1043 |
| a | 7.697 ± 0.0002 Å |
| b | 13.276 ± 0.0003 Å |
| c | 14.5091 ± 0.0006 Å |
| α | 68.164 ± 0.001° |
| β | 84.772 ± 0.001° |
| γ | 82.781 ± 0.002° |
| Cell volume | 1363.75 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0648 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179583 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/48. |
4504823.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504823.cif |
| 47561 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504823 via cif-deposit CGI script. |
4504823.cif |
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Users of the data should acknowledge the original authors of the
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