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Information card for entry 2230121
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| Coordinates | 2230121.cif |
|---|---|
| Structure factors | 2230121.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diferrocenyl(methyl)phenylsilane |
|---|---|
| Formula | C27 H26 Fe2 Si |
| Calculated formula | C27 H26 Fe2 Si |
| SMILES | [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]8[cH]7[c]6([Si](c2ccccc2)(C)[c]23[cH]4[Fe]6789%10%112([cH]([cH]47)[cH]36)[cH]2[cH]8[cH]9[cH]%10[cH]%112)[cH]51 |
| Title of publication | Diferrocenyl(methyl)phenylsilane |
| Authors of publication | Liu, Yu-Peng; Li, Zong-Qi; Tan, Yong-Xia; Zhang, Zhi-Jie |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | m635 |
| a | 7.384 ± 0.0015 Å |
| b | 11.749 ± 0.002 Å |
| c | 13.107 ± 0.003 Å |
| α | 84.18 ± 0.03° |
| β | 76.18 ± 0.03° |
| γ | 79.04 ± 0.03° |
| Cell volume | 1082.2 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0557 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1304 |
| Weighted residual factors for all reflections included in the refinement | 0.134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
2230121.cif 2230121.hkl |
| 181223 | 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 2/23/01. |
2230121.cif 2230121.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. |
2230121.cif 2230121.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230121.cif 2230121.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. | 2230121.cif 2230121.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230121.cif 2230121.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230121.cif 2230121.hkl |
| 20191 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230121 via cif-deposit CGI script. |
2230121.cif |
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Users of the data should acknowledge the original authors of the
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