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Information card for entry 1543966
Preview
| Coordinates | 1543966.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C58 H110 Mo16 N12 O54 |
|---|---|
| Calculated formula | C58 H110 Mo16 N12 O54 |
| SMILES | [Mo]123([O]4[Mo]567([O]892[Mo]2%10%11([O]%12%135[Mo]5([O]2[Mo]8([O]65)(O[Mo]9(O1)(O%11)(=O)=O)(=O)=O)(O[Mo]%13(O[Mo]4%12([O]3%10)(=O)=O)(O7)(=O)=O)(=O)=O)=O)=O)(=O)=O.[Mo]1234([O]5[Mo]67([O]892[Mo]2%10%11([O]%12[Mo]%13([O]3[Mo]8%12(O[Mo]9(O6)([OH]2)(=O)=O)(=O)=O)([O]24%10[Mo]5(O[Mo]2([OH]1)(=O)(=O)O%13)(=O)(=O)[O]7%11)(=O)=O)=O)(=O)=O)=O.O.O.n1(c[n+](cc1)CCCCCCCCCCCn1cc[n+](c1)C)C.n1(c[n+](cc1)CCCCCCCCCCCCn1c[n+](cc1)C)C.n1(c[n+](cc1)CCCCCCCCCCCn1cc[n+](c1)C)C |
| Title of publication | Templated fabrication, isomer recognition of series of 1,1'-(alkane-1,omega-diyl)-bis(3-methylimidazolium)-induced polyoxometalates (omega = 1-11) |
| Authors of publication | Hai-Juan Du; Li-Wei Mi; Zhong-Cheng Yue; Yun-Yin Niu; Hong-Wei Hou |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2014 |
| Pages of publication | 418 - 426 |
| a | 12.312 ± 0.002 Å |
| b | 12.981 ± 0.002 Å |
| c | 17.015 ± 0.003 Å |
| α | 95.44 ± 0.014° |
| β | 96.723 ± 0.015° |
| γ | 109.198 ± 0.016° |
| Cell volume | 2524.6 ± 0.8 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291.15 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0874 |
| Residual factor for significantly intense reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.1107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MOKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543966.cif |
| 211137 | 2018-09-24 | cif/ Removing DOI prefixes from 127 CIF files using cif_fix_values r6433. |
1543966.cif |
| 185978 | 2016-08-24 | cif/ Adding structures of 1543966 via cif-deposit CGI script. |
1543966.cif |
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Users of the data should acknowledge the original authors of the
structural data.