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Information card for entry 1514548
Preview
| Coordinates | 1514548.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C78 H61 F3 Mn4 N10 O14 S |
|---|---|
| Calculated formula | C78 H61 F3 Mn4 N10 O14 S |
| SMILES | c1ccccc1.[Mn]1234([O]5[Mn]6789[O]%10[Mn]%11%12([O]1[Mn]5%10([O]=C(O%11)C)(OC(=[O]6)C)[n]1[nH]c(C)cc1C)([n]1c(C(c5c(c6cc(cc(c%10c(cccc%10)C(c%10cccc[n]9%10)(c9ccccn9)O7)c6)c6ccccc6C(c6cccc[n]36)(c3ccccn3)O2)cccc5)(c2ccccn2)O%12)cccc1)[O]48)[n]1[nH]c(C)cc1C.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Role of Oxido Incorporation and Ligand Lability in Expanding Redox Accessibility of Structurally Related Mn4 Clusters. |
| Authors of publication | Kanady, Jacob S.; Tran, Rosalie; Stull, Jamie A.; Lu, Luo; Stich, Troy A.; Day, Michael W.; Yano, Junko; Britt, R. David; Agapie, Theodor |
| Journal of publication | Chemical science (Royal Society of Chemistry : 2010) |
| Year of publication | 2013 |
| Journal volume | 4 |
| Journal issue | 10 |
| Pages of publication | 3986 - 3996 |
| a | 15.41 ± 0.003 Å |
| b | 24.64 ± 0.005 Å |
| c | 19.23 ± 0.004 Å |
| α | 90° |
| β | 103.16 ± 0.03° |
| γ | 90° |
| Cell volume | 7110 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0685 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.1694 |
| Weighted residual factors for all reflections included in the refinement | 0.1739 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.64 |
| Diffraction radiation wavelength | 0.7293 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514548.cif |
| 110179 | 2014-04-18 | cif/ Adding structures of 1514545, 1514546, 1514547, 1514548 via cif-deposit CGI script. |
1514548.cif |
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Users of the data should acknowledge the original authors of the
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