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Information card for entry 1548654
Preview
| Coordinates | 1548654.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C72 H96 N6 Ni2 O4 |
|---|---|
| Calculated formula | C72 H96 N6 Ni2 O4 |
| SMILES | [Ni]123Oc4c(C(C)(C)C)cc(cc4C(=[N]2CC([N]3=Cc2cc(cc(c2O1)C(C)(C)C)c1cccc(c1)c1cc2C=[N]3[Ni]4(Oc2c(c1)C(C)(C)C)Oc1c(cc(cc1C(=[N]4CC3(C)C)C)C(C)(C)C)C(C)(C)C)(C)C)C)C(C)(C)C.N#CC.N#CC |
| Title of publication | Exploiting exciton coupling of ligand radical intervalence charge transfer transitions to tune NIR absorption. |
| Authors of publication | Clarke, Ryan M.; Jeen, Tiffany; Rigo, Serena; Thompson, John R.; Kaake, Loren G.; Thomas, Fabrice; Storr, Tim |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 6 |
| Pages of publication | 1610 - 1620 |
| a | 11.4567 ± 0.0007 Å |
| b | 13.1358 ± 0.001 Å |
| c | 25.5529 ± 0.0016 Å |
| α | 82.482 ± 0.005° |
| β | 89.48 ± 0.004° |
| γ | 67.19 ± 0.005° |
| Cell volume | 3510.7 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0793 |
| Residual factor for significantly intense reflections | 0.0599 |
| Weighted residual factors for significantly intense reflections | 0.1685 |
| Weighted residual factors for all reflections included in the refinement | 0.1848 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548654.cif |
| 228730 | 2019-11-17 | cif/ Updating files of 1548653, 1548654, 1548655 Original log message: Adding full bibliography for 1548653--1548655.cif. |
1548654.cif |
| 205056 | 2018-01-11 | cif/ Adding structures of 1548653, 1548654, 1548655 via cif-deposit CGI script. |
1548654.cif |
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Users of the data should acknowledge the original authors of the
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