Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1573973
Preview
| Coordinates | 1573973.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C132 H116 B2 Fe N6 O2 |
|---|---|
| Calculated formula | C120 H88 B2 Fe N6 |
| SMILES | [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C12C(c3cccc4c3c2ccc4)=[N](c2ccccc2)[Fe]23([N]=1c1ccccc1)([N](=C1C(=[N]3c3ccccc3)c3c4c1cccc4ccc3)c1ccccc1)[N](=C1C(c3cccc4cccc1c34)=[N]2c1ccccc1)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 | 27.71 ± 0.006 Å |
| b | 13.64 ± 0.003 Å |
| c | 30.55 ± 0.006 Å |
| α | 90° |
| β | 113.46 ± 0.03° |
| γ | 90° |
| Cell volume | 10592 ± 5 Å3 |
| Cell temperature | 375 ± 0.2 K |
| Ambient diffraction temperature | 375 ± 0.2 K |
| Number of distinct elements | 6 |
| 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 | 0.0551 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1301 |
| Weighted residual factors for all reflections included in the refinement | 0.1435 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71075 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. |
1573973.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. |
1573973.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.