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Information card for entry 7041172
Preview
| Coordinates | 7041172.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C76 H142 B2 Mn Mo6 N5 O28 |
|---|---|
| Calculated formula | C76 H142 B2 Mn Mo6 N5 O28 |
| SMILES | B1(c2c(/C=N/C34C[O]56[Mn]789%10[O]%11(C4)[Mo]4%12(O[Mo]%13%11(O[Mo]%115(O[Mo]56([O]69CC(C[O]84[Mo]4([O]7(C3)[Mo]6(O4)(O5)(=O)=O)(O%12)(=O)=O)(C[O]%10%13%11)/N=C/c3ccccc3B3OCCCO3)(=O)=O)(=O)=O)(=O)=O)(=O)=O)cccc2)OCCCO1.C(CCC)[N+](CCCC)(CCCC)CCCC.C(C[N+](CCCC)(CCCC)CCCC)CC.C(CCC)[N+](CCCC)(CCCC)CCCC |
| Title of publication | Boronic acid and boronic ester containing polyoxometalates. |
| Authors of publication | Karoui, Hedi; Ritchie, Chris |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 47 |
| Pages of publication | 18838 - 18841 |
| a | 35.796 ± 0.003 Å |
| b | 13.2361 ± 0.0003 Å |
| c | 25.8822 ± 0.0019 Å |
| α | 90° |
| β | 128.966 ± 0.012° |
| γ | 90° |
| Cell volume | 9534.7 ± 1.9 Å3 |
| Cell temperature | 284.17 ± 0.1 K |
| Ambient diffraction temperature | 130 ± 0.1 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 | 0.0593 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1448 |
| Weighted residual factors for all reflections included in the refinement | 0.1548 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7041172.cif |
| 190206 | 2017-01-09 | cif/ Updating files of 7041170, 7041171, 7041172 Original log message: Adding full bibliography for 7041170--7041172.cif. |
7041172.cif |
| 188400 | 2016-11-12 | cif/ Adding structures of 7041170, 7041171, 7041172 via cif-deposit CGI script. |
7041172.cif |
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