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Information card for entry 4122915
Preview
| Coordinates | 4122915.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H62 F12 Ir2 N8 O12 S8 |
|---|---|
| Calculated formula | C45 H62 F9 Ir2 N8 O9 S7 |
| SMILES | [Ir]12345([S]=c6n(ccn6CCCn6c(=[S][Ir]789%10([S]=c%11n(ccn%11CCCn%11c(=[S]1)n(cc%11)C)C)[c]1([c]%10([c]9([c]8([c]71C)C)C)C)C)n(cc6)C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
| 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 | 34.139 ± 0.014 Å |
| b | 11.739 ± 0.005 Å |
| c | 35.255 ± 0.014 Å |
| α | 90° |
| β | 108.581 ± 0.006° |
| γ | 90° |
| Cell volume | 13392 ± 10 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.086 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0779 |
| Weighted residual factors for all reflections included in the refinement | 0.0824 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.75 |
| 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. |
4122915.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. |
4122915.cif |
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Users of the data should acknowledge the original authors of the
structural data.