Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4122909
Preview
| Coordinates | 4122909.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C55 H78 Ir2 N12 O15 S4 |
|---|---|
| Calculated formula | C55 H66 Ir2 N12 O15 S4 |
| SMILES | [Ir]12345([S]=c6n(ccn6Cc6ccc(cc6)Cn6c(=[S][Ir]789%10([S]=c%11n(Cc%12ccc(Cn%13c(=[S]1)n(cc%13)C)cc%12)ccn%11C)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)n(cc6)C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].CO.CO.CO |
| 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 | 12.2748 ± 0.0009 Å |
| b | 16.6642 ± 0.0012 Å |
| c | 18.5597 ± 0.0013 Å |
| α | 105.517 ± 0.001° |
| β | 106.117 ± 0.001° |
| γ | 106.425 ± 0.001° |
| Cell volume | 3242.3 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0565 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.1152 |
| Weighted residual factors for all reflections included in the refinement | 0.1494 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| 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. |
4122909.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. |
4122909.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.