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Information card for entry 4504408
Preview
| Coordinates | 4504408.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C208 H208 Cl8 Cu8 N48 S16 |
|---|---|
| Calculated formula | C208 H208 Cl8 Cu8 N48 S16 |
| SMILES | C(=[S][Cu]([S]=C(Nc1ccc(cc1)C)Nc1ccccn1)Cl)(Nc1ccc(cc1)C)Nc1ccccn1.[Cu]1([S]=C(Nc2ccc(cc2)C)Nc2ccccn2)([S]=C(Nc2ccc(cc2)C)Nc2ccccn2)[Cl][Cu]([Cl]1)([S]=C(Nc1ccc(cc1)C)Nc1ccccn1)[S]=C(Nc1ccc(cc1)C)Nc1ccccn1.[Cu]12([Cu]([S]1=C(Nc1ccc(cc1)C)Nc1ccccn1)([S]2=C(Nc1ccc(cc1)C)Nc1ccccn1)([S]=C(Nc1ccc(cc1)C)Nc1ncccc1)Cl)(Cl)[S]=C(Nc1ccccn1)Nc1ccc(cc1)C.C(=[S][Cu]([S]=C(Nc1ccc(cc1)C)Nc1ccccn1)Cl)(Nc1ccc(cc1)C)Nc1ccccn1.[Cu]12([Cu](Cl)([S]1=C(Nc1ccc(cc1)C)Nc1ccccn1)([S]2=C(Nc1ccc(cc1)C)Nc1ccccn1)[S]=C(Nc1ccc(cc1)C)Nc1ccccn1)(Cl)[S]=C(Nc1ccc(cc1)C)Nc1ccccn1 |
| Title of publication | Crystal Packing in Equilibrating Systems: A Single Crystal Containing Three Isomers of CuCl(1-pyridin-2-yl-3-p-tolyl-thiourea)2 |
| Authors of publication | Lenthall, Joseph T.; Anderson, Kirsty M.; Smith, Stephen J.; Steed, Jonathan W. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 9 |
| Pages of publication | 1858 |
| a | 25.271 ± 0.002 Å |
| b | 19.6049 ± 0.0014 Å |
| c | 21.8179 ± 0.0016 Å |
| α | 90° |
| β | 101.369 ± 0.003° |
| γ | 90° |
| Cell volume | 10597.3 ± 1.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.1752 |
| Residual factor for significantly intense reflections | 0.0776 |
| Weighted residual factors for significantly intense reflections | 0.1044 |
| Weighted residual factors for all reflections included in the refinement | 0.1262 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179579 (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 4/50/44. |
4504408.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504408.cif |
| 45111 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4504408 via cif-deposit CGI script. |
4504408.cif |
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Users of the data should acknowledge the original authors of the
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