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Information card for entry 7052888
Preview
| Coordinates | 7052888.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58 H52 Fe2 Mo6 O19 P2 |
|---|---|
| Calculated formula | C58 H52 Fe2 Mo6 O19 P2 |
| SMILES | [cH]12[cH]3[cH]4[Fe]5678913([cH]1[c]6([cH]5[cH]9[cH]81)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)[cH]4[cH]27.O1[Mo]234(O[Mo]567([O]89%104[Mo]4%11(O[Mo]9(O3)(O6)(O[Mo]%10(O2)(O4)(O[Mo]18(O%11)(O7)=O)=O)=O)(O5)=O)=O)=O.[cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82C[P+](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Charge-transfer salts based on Lindqvist and Keggin polyoxoanion acceptors and ferrocenyl cationic donors |
| Authors of publication | Xiong, Jun; Niu, Yujuan; Xu, Haisheng; Cao, Guolei; Liu, Bin; Hu, Huaiming; Xue, Ganglin |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2012 |
| Journal volume | 36 |
| Journal issue | 5 |
| Pages of publication | 1224 |
| a | 10.9641 ± 0.0009 Å |
| b | 12.2111 ± 0.001 Å |
| c | 13.3301 ± 0.0011 Å |
| α | 82.048 ± 0.001° |
| β | 69.008 ± 0.001° |
| γ | 63.409 ± 0.001° |
| Cell volume | 1489.5 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0335 |
| Residual factor for significantly intense reflections | 0.0275 |
| Weighted residual factors for significantly intense reflections | 0.0653 |
| Weighted residual factors for all reflections included in the refinement | 0.0702 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180082 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/28. |
7052888.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052888.cif |
| 56055 | 2012-05-08 | cif/ Adding structures of 7052887, 7052888, 7052889, 7052890 via cif-deposit CGI script. |
7052888.cif |
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