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Information card for entry 7015547
Preview
| Coordinates | 7015547.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C84 H78 Fe3 N O28 |
|---|---|
| Calculated formula | C84 H78 Fe3 N O28 |
| SMILES | OC.C[OH][Fe]1234[O]5[Fe]6([O]=C(O2)c2c(Oc7ccccc7)cccc2)(OC(=[O][Fe]5(OC(=[O]3)c2ccccc2Oc2ccccc2)([O]=C(O4)c2ccccc2Oc2ccccc2)([OH]C)[O]=C(O6)c2ccccc2Oc2ccccc2)c2ccccc2Oc2ccccc2)([OH]C)[O]=C(O1)c1ccccc1Oc1ccccc1.CO.CO.O=N(=O)[O-] |
| Title of publication | Access to an unusual Fe9 core topology from the initial use of tricine in iron(III) cluster chemistry. |
| Authors of publication | Graham, Kristoffer; Ferguson, Alan; Douglas, Fraser J.; Thomas, Lynne H.; Murrie, Mark |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 13 |
| Pages of publication | 3125 - 3127 |
| a | 14.967 ± 0.004 Å |
| b | 16.091 ± 0.004 Å |
| c | 18.659 ± 0.004 Å |
| α | 72.065 ± 0.009° |
| β | 73.14 ± 0.008° |
| γ | 70.837 ± 0.009° |
| Cell volume | 3948.2 ± 1.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.1187 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for all reflections included in the refinement | 0.1397 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179859 (current) | 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 7/01/55. |
7015547.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7015547.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7015547.cif |
| 21187 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7015547, 7015548 via cif-deposit CGI script. |
7015547.cif |
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Users of the data should acknowledge the original authors of the
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