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Information card for entry 7014469
Preview
| Coordinates | 7014469.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C56 H78 Mo6 N12 O25 |
|---|---|
| Calculated formula | C56 H78 Mo6 N12 O25 |
| SMILES | CN(C)C=O.Nc1ccc([C+](c2ccc(cc2)N)c2ccc(cc2)N)cc1.O1[Mo]23456([O]789%10[Mo]%11%12%134(O2)(O[Mo]24%14%10(O6)(O[Mo]6%1019%14(O[Mo]57%12(O[Mo]84%10(O%13)(O6)(O2)=O)(O%11)(O3)=O)=O)=O)=O)=O.CN(C)C=O.CN(C)C=O.[C+](c1ccc(cc1)N)(c1ccc(cc1)N)c1ccc(cc1)N.CN(C)C=O.CN(C)C=O.CN(C)C=O |
| Title of publication | Synthesis and redox properties of triarylmethane dye cation salts of anions [M6O19]2- (M = Mo, W). |
| Authors of publication | Guo, Si-Xuan; Xie, Jingli; Gilbert-Wilson, Ryan; Birkett, Stephen L.; Bond, Alan M.; Wedd, Anthony G. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 2 |
| Pages of publication | 356 - 366 |
| a | 16.625 ± 0.002 Å |
| b | 16.625 ± 0.002 Å |
| c | 21.725 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 5200.1 ± 1.5 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0418 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1121 |
| Weighted residual factors for all reflections included in the refinement | 0.1131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7014469.cif |
| 198633 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
7014469.cif |
| 179848 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/44. |
7014469.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7014469.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7014469.cif |
| 14768 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 7014469 via cif-deposit CGI script. |
7014469.cif |
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Users of the data should acknowledge the original authors of the
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