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Information card for entry 2236694
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| Coordinates | 2236694.cif |
|---|---|
| Structure factors | 2236694.hkl |
| Original IUCr paper | HTML |
| Common name | I |
|---|---|
| Chemical name | (18-Crown-6)potassium [(1,2,5,6-η)-cycloocta-1,5-diene][(1,2,3,4-η)-naphthalene]ferrate(-I) |
| Formula | C30 H44 Fe K O6 |
| Calculated formula | C30 H44 Fe K O6 |
| SMILES | [Fe]123456([CH]7=[CH]1[CH]2=[CH]3c1ccccc71)[CH]1=[CH]4CC[CH]5=[CH]6CC1.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6 |
| Title of publication | (18-Crown-6)potassium [(1,2,5,6-η)-cycloocta-1,5-diene][(1,2,3,4-η)-naphthalene]ferrate({-}I) |
| Authors of publication | Brennessel, William W.; Ellis, John E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | m1230 - m1231 |
| a | 9.244 ± 0.001 Å |
| b | 10.5285 ± 0.0012 Å |
| c | 15.971 ± 0.002 Å |
| α | 76.085 ± 0.002° |
| β | 89.651 ± 0.002° |
| γ | 74.949 ± 0.002° |
| Cell volume | 1454.4 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0418 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.069 |
| Weighted residual factors for all reflections included in the refinement | 0.0727 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181288 (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 2/23/66. |
2236694.cif 2236694.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. |
2236694.cif 2236694.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236694.cif 2236694.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. | 2236694.cif 2236694.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236694.cif 2236694.hkl |
| 70294 | 2012-12-21 | cif/ Adding structures of 2236694 via cif-deposit CGI script. |
2236694.cif |
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Users of the data should acknowledge the original authors of the
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