Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7038613
Preview
| Coordinates | 7038613.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H32 B F4 Mn N4 O4 |
|---|---|
| Calculated formula | C24 H32 B F4 Mn N4 O4 |
| SMILES | COc1ccc2O[Mn]3456[N](=Cc2c1)CCC[NH]3CC[NH]4CCC[N]5=Cc1cc(OC)ccc1O6.[B](F)(F)(F)[F-] |
| Title of publication | Structural insights into the counterion effects on the manganese(iii) spin crossover system with hexadentate Schiff-base ligands. |
| Authors of publication | Wang, Shi; Xu, Wu-Tan; He, Wen-Rui; Takaishi, Shinya; Li, Yong-Hua; Yamashita, Masahiro; Huang, Wei |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 13 |
| Pages of publication | 5676 - 5688 |
| a | 8.0671 ± 0.0015 Å |
| b | 15.486 ± 0.003 Å |
| c | 21.277 ± 0.004 Å |
| α | 90° |
| β | 100.059 ± 0.004° |
| γ | 90° |
| Cell volume | 2617.2 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0635 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1106 |
| Weighted residual factors for all reflections included in the refinement | 0.1176 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7038613.cif |
| 181646 | 2016-04-05 | cif/ Updating files of 7038613, 7038614, 7038615, 7038616, 7038617, 7038618, 7038619, 7038620 Original log message: Adding full bibliography for 7038613--7038620.cif. |
7038613.cif |
| 177080 | 2016-03-01 | cif/ Adding structures of 7038613, 7038614, 7038615, 7038616, 7038617, 7038618, 7038619, 7038620 via cif-deposit CGI script. |
7038613.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.