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Information card for entry 2235826
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| Coordinates | 2235826.cif |
|---|---|
| Structure factors | 2235826.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>E</i>,6<i>E</i>)-2,6-Bis(ferrocenylmethylidene)cyclohexanone dichloromethane monosolvate |
|---|---|
| Formula | C29 H28 Cl2 Fe2 O |
| Calculated formula | C29 H28 Cl2 Fe2 O |
| SMILES | [cH]12[Fe]3456789([c]([cH]8[cH]29)(/C=C2/C(=O)C(=C\[c]89[cH]%10[Fe]%11%12%13%14%15%168([cH]8[cH]%13[cH]%15[cH]%14[cH]%168)[cH]9[cH]%11[cH]%10%12)\CCC2)[cH]17)[cH]1[cH]5[cH]6[cH]4[cH]31.ClCCl |
| Title of publication | (2<i>E</i>,6<i>E</i>)-2,6-Bis(ferrocenylmethylidene)cyclohexanone dichloromethane monosolvate |
| Authors of publication | Long, Shi-Jia; Yang, Wu; Liu, Yong-Hong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | m1064 |
| a | 9.417 ± 0.004 Å |
| b | 9.33 ± 0.004 Å |
| c | 14.449 ± 0.006 Å |
| α | 90° |
| β | 100.127 ± 0.005° |
| γ | 90° |
| Cell volume | 1249.7 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0856 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.1274 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181280 (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 2/23/58. |
2235826.cif 2235826.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. |
2235826.cif 2235826.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235826.cif 2235826.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. | 2235826.cif 2235826.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235826.cif 2235826.hkl |
| 65873 | 2012-09-06 | cif/ Adding structures of 2235826 via cif-deposit CGI script. |
2235826.cif |
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Users of the data should acknowledge the original authors of the
structural data.