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Information card for entry 7038615
Preview
| Coordinates | 7038615.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H32 F3 Mn N4 O7 S |
|---|---|
| Calculated formula | C25 H32 F3 Mn N4 O7 S |
| SMILES | COc1ccc2c(c1)C=[N]1CCC[NH]3CC[NH]4CCC[N]5=Cc6c(O[Mn]1345O2)ccc(OC)c6.C(F)(F)(F)S(=O)(=O)[O-] |
| 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 | 20.502 ± 0.003 Å |
| b | 8.2046 ± 0.0014 Å |
| c | 16.843 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2833.2 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0372 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0889 |
| Weighted residual factors for all reflections included in the refinement | 0.0903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| 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. |
7038615.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. |
7038615.cif |
| 177080 | 2016-03-01 | cif/ Adding structures of 7038613, 7038614, 7038615, 7038616, 7038617, 7038618, 7038619, 7038620 via cif-deposit CGI script. |
7038615.cif |
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Users of the data should acknowledge the original authors of the
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