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Information card for entry 7219585
Preview
| Coordinates | 7219585.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H28 Mo12 N12 O42 Si |
|---|---|
| Calculated formula | C24 H28 Mo12 N12 O42 Si |
| SMILES | [Mo]1234(O[Mo]567([O]89[Mo]%10%11(=O)(O[Mo]%12%13(O[Mo]%14%15(O[Mo]%16%17%18(O[Mo]8(O5)(O[Mo]58([O]%19%20[Mo](O2)(O8)(O[Mo]2%19(O5)(O[Mo]5(O1)(=O)([O]3%12[Si]9%20[O]%14%16[Mo](O5)(O%18)(=O)(O2)O%15)O%13)=O)(=O)O7)(O%17)=O)(=O)O%10)=O)(O%11)=O)(=O)O4)O6)=O)=O.c12c(cccc1)[nH+]n[nH]2.c12c(cccc1)[nH+]n[nH]2.c12c(cccc1)[nH+]n[nH]2.c12c(cccc1)[nH]n[nH+]2.O.O |
| Title of publication | Synthesis, structures, and theoretical investigation of three polyoxomolybdate-based compounds: self-assembly, fragment analysis, orbital interaction, and formation mechanism |
| Authors of publication | Tong, Yi-Ping; Luo, Guo-Tian; Zhen, Jin; Shen, You; Lin, Yan-Wen |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 13 |
| Pages of publication | 2629 |
| a | 11.6044 ± 0.0004 Å |
| b | 13.1169 ± 0.0004 Å |
| c | 20.4496 ± 0.0009 Å |
| α | 99.347 ± 0.002° |
| β | 93.793 ± 0.002° |
| γ | 113.837 ± 0.002° |
| Cell volume | 2779.28 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0599 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0742 |
| Weighted residual factors for all reflections included in the refinement | 0.0825 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7219585.cif |
| 180526 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/95. |
7219585.cif |
| 134907 | 2015-04-06 | cif/ Updating files of 7219585, 7219586, 7219587 Original log message: Adding full bibliography for 7219585--7219587.cif. |
7219585.cif |
| 131966 | 2015-02-18 | cif/ Adding structures of 7219585, 7219586, 7219587 via cif-deposit CGI script. |
7219585.cif |
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Users of the data should acknowledge the original authors of the
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