Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4331920
Preview
| Coordinates | 4331920.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H22 Cr N6 S12 |
|---|---|
| Calculated formula | C32 H22 Cr N6 S12 |
| Title of publication | Pressure Effect on Bulk Weak Ferromagnets: (BDH-TTP)[M(isoq)2(NCS)4] (M = CrIII, FeIII; isoq = Isoquinoline) |
| Authors of publication | Kudo, Satoshi; Miyazaki, Akira; Enoki, Toshiaki; Golhen, Stéphane; Ouahab, Lahcène; Toita, Takashi; Yamada, Jun-ichi |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Journal issue | 9 |
| Pages of publication | 3718 - 3725 |
| a | 16.0921 ± 0.0007 Å |
| b | 19.0138 ± 0.0009 Å |
| c | 12.4404 ± 0.0006 Å |
| α | 90° |
| β | 94.1315 ± 0.0019° |
| γ | 90° |
| Cell volume | 3796.5 ± 0.3 Å3 |
| Cell temperature | 18 ± 2 K |
| Ambient diffraction temperature | 18 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0416 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.1001 |
| Weighted residual factors for all reflections included in the refinement | 0.1049 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.969 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4331920.cif |
| 179422 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/19. |
4331920.cif |
| 97977 | 2014-01-29 | cif/ Adding structures of 4331920, 4331921, 4331922, 4331923 via cif-deposit CGI script. |
4331920.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.