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Information card for entry 4122912
Preview
| Coordinates | 4122912.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H78 Cl2 F6 Ir2 N8 O6 S6 |
|---|---|
| Calculated formula | C60 H78 Cl2 F6 Ir2 N8 O6 S6 |
| SMILES | C12=[S][Ir]3456([c]7([c]3([c]4([c]5([c]67C)C)C)C)C)(Cl)[S]=C3N(Cc4c(c(CN5C(=[S][Ir]6789([S]=C%10N(Cc%11c(c(CN2C=CN1C)c(cc%11C)C)C)C=CN%10C)([c]1([c]6([c]7([c]8([c]91C)C)C)C)C)Cl)N(C=C5)C)c(cc4C)C)C)C=CN3C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-] |
| Title of publication | H2-Initiated Reversible Switching between Two-Dimensional Metallacycles and Three-Dimensional Cylinders. |
| Authors of publication | Han, Ying-Feng; Zhang, Long; Weng, Lin-Hong; Jin, Guo-Xin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 41 |
| Pages of publication | 14608 |
| a | 16.7688 ± 0.001 Å |
| b | 29.1467 ± 0.0018 Å |
| c | 16.8413 ± 0.001 Å |
| α | 90° |
| β | 115.984 ± 0.001° |
| γ | 90° |
| Cell volume | 7399.2 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0236 |
| Residual factor for significantly intense reflections | 0.0201 |
| Weighted residual factors for significantly intense reflections | 0.0569 |
| Weighted residual factors for all reflections included in the refinement | 0.0598 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179031 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/29. |
4122912.cif |
| 126729 | 2014-11-10 | cif/ Adding structures of 4122907, 4122908, 4122909, 4122910, 4122911, 4122912, 4122913, 4122914, 4122915, 4122916, 4122917, 4122918, 4122919, 4122920, 4122921, 4122922 via cif-deposit CGI script. |
4122912.cif |
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Users of the data should acknowledge the original authors of the
structural data.