Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1573974
Preview
| Coordinates | 1573974.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C133 H118 B2 Cl2 Co N6 O2 |
|---|---|
| Calculated formula | C120 H88 B2 Co N6 |
| SMILES | [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C12C(c3c4c1cccc4ccc3)=[N](c1ccccc1)[Co]13([N]=2c2ccccc2)([N](=C2C(=[N]3c3ccccc3)c3c4c2cccc4ccc3)c2ccccc2)[N](=C2C(c3c4c2cccc4ccc3)=[N]1c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Thermal- and light-induced valence tautomerism with a concerted spin transition in an iron tris(diimine) complex. |
| Authors of publication | Janetzki, Jett T.; Brown, Dominic S.; Daumann, Florian; Ismail, I. Haseena; Gable, Robert W.; Hay, Moya A.; Mulder, Roger J.; Starikova, Alyona A.; Weber, Birgit; Giansiracusa, Marcus J.; Boskovic, Colette |
| Journal of publication | Chemical science |
| Year of publication | 2025 |
| Journal volume | 16 |
| Journal issue | 14 |
| Pages of publication | 5857 - 5871 |
| a | 27.429 ± 0.006 Å |
| b | 13.479 ± 0.003 Å |
| c | 29.817 ± 0.006 Å |
| α | 90° |
| β | 114.3 ± 0.03° |
| γ | 90° |
| Cell volume | 10047 ± 4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 0.02 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 | 0.0609 |
| Residual factor for significantly intense reflections | 0.0558 |
| Weighted residual factors for significantly intense reflections | 0.175 |
| Weighted residual factors for all reflections included in the refinement | 0.1813 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71076 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 298833 (current) | 2025-04-05 | cif/ Updating files of 1573969, 1573970, 1573971, 1573972, 1573973, 1573974, 1573975, 1573976, 1573977, 1573978, 1573979 Original log message: Adding full bibliography for 1573969--1573979.cif. |
1573974.cif |
| 297839 | 2025-02-25 | cif/ Adding structures of 1573969, 1573970, 1573971, 1573972, 1573973, 1573974, 1573975, 1573976, 1573977, 1573978, 1573979 via cif-deposit CGI script. |
1573974.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.