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Information card for entry 2231150
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| Coordinates | 2231150.cif |
|---|---|
| Structure factors | 2231150.hkl |
| Original IUCr paper | HTML |
| Common name | octamethylferrocenium bromanilate |
|---|---|
| Chemical name | 1,1',2,2',3,3',4,4'-Octamethylferrocenium 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate |
| Formula | C24 H27 Br2 Fe O4 |
| Calculated formula | C24 H27 Br2 Fe O4 |
| SMILES | [c]12([c]3([c]4([c]5([cH]1[Fe]16782345[c]2([c]1([c]6([c]7([cH]82)C)C)C)C)C)C)C)C.O=C1C(Br)=C([O-])C(=O)C(=C1O)Br |
| Title of publication | 1,1',2,2',3,3',4,4'-Octamethylferrocenium 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate |
| Authors of publication | Mochida, Tomoyuki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | m1012 |
| a | 14.7106 ± 0.0015 Å |
| b | 10.4938 ± 0.0011 Å |
| c | 14.9461 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2307.2 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0928 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.0703 |
| Weighted residual factors for all reflections included in the refinement | 0.0839 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181233 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/11. |
2231150.cif 2231150.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231150.cif 2231150.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231150.cif 2231150.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231150.cif 2231150.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231150.cif 2231150.hkl |
| 27058 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231150 via cif-deposit CGI script. |
2231150.cif |
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Users of the data should acknowledge the original authors of the
structural data.