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Information card for entry 7227830
Preview
| Coordinates | 7227830.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 H44 Mo7 N O37.5 |
|---|---|
| Calculated formula | C4 H39 Mo7 N O37.5 |
| SMILES | O.O.O.O.O.O.C[N+](C)(C)C.[O]123[Mo]45([O]6[Mo]7891O[Mo]1%10(=O)(O[Mo]6(=O)(=O)(O4)[O]9%10[Mo]4([O]7[Mo]2(O[Mo]3(O8)(=O)(O5)=O)(O4)(=O)=O)(=O)(O1)=O)=O)(=O)=O.[OH3+].O.O.[OH3+].[OH3+].O.[OH3+].[OH3+] |
| Title of publication | Structure directing role of amines and water molecules in the self-assembly of polyoxomolybdates |
| Authors of publication | Jassal, Amanpreet Kaur; Rana, Love Karan; Hundal, Geeta |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 15 |
| Pages of publication | 2021 |
| a | 28.887 ± 0.002 Å |
| b | 12.1278 ± 0.0009 Å |
| c | 21.5485 ± 0.0016 Å |
| α | 90° |
| β | 108.698 ± 0.003° |
| γ | 90° |
| Cell volume | 7150.8 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.041 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0856 |
| Weighted residual factors for all reflections included in the refinement | 0.0936 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.959 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276339 (current) | 2022-06-28 | cif/7/22/78/ Removed the '_chemical_name_systematic' data item that had an incorrect value from entries 7227826-7227830. |
7227830.cif |
| 208944 | 2018-07-10 | Fixing several Z values and formula |
7227830.cif |
| 196388 | 2017-05-06 | cif/ Updating files of 7227825, 7227826, 7227827, 7227828, 7227829, 7227830 Original log message: Adding full bibliography for 7227825--7227830.cif. |
7227830.cif |
| 194142 | 2017-03-10 | cif/ Adding structures of 7227825, 7227826, 7227827, 7227828, 7227829, 7227830 via cif-deposit CGI script. |
7227830.cif |
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Users of the data should acknowledge the original authors of the
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