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Information card for entry 7114832
Preview
| Coordinates | 7114832.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C72 H104 Fe4 Si4 |
|---|---|
| Calculated formula | C72 H104 Fe4 Si4 |
| SMILES | C[Si]1(C)C23[Fe]456789%10([CH]2=[CH]6C([CH]7=[CH]34)(C)C)C2([CH]5=[CH]%10C([CH]9=[CH]82)(C)C)[Si](C)(C)[C]23[Fe]456789%10([CH]2=[CH]4C([CH]5=[CH]36)(C)C)[C]2([Si](C)(C)[C]34[Fe]56%11%12%13%14%15([CH]3=[CH]5C([CH]6=[CH]4%11)(C)C)[C]3([Si](C)(C)[C]45[Fe]6%11%16%17%18%19%20([CH]4=[CH]6C([CH]%11=[CH]5%16)(C)C)[C]41[CH]%17=[CH]%18C([CH]%19=[CH]%204)(C)C)[CH]%12=[CH]%13C([CH]%14=[CH]%153)(C)C)[CH]7=[CH]8C([CH]9=[CH]%102)(C)C |
| Title of publication | Silicon-bridged bis(cyclohexadienyl) iron complexes: the first structurally characterised [14]ferrocenophaneElectronic supplementary information (ESI) available: experimental details and NMR spectroscopic data. See http://www.rsc.org/suppdata/cc/b1/b107874g/ |
| Authors of publication | Hascall, Tony; Drewitt, Mark J.; O′Hare, Dermot |
| Journal of publication | Chemical Communications |
| Year of publication | 2001 |
| Journal issue | 24 |
| Pages of publication | 2600 |
| a | 19.243 ± 0.001 Å |
| b | 19.243 ± 0.001 Å |
| c | 9.649 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3573 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 85 |
| Hermann-Mauguin space group symbol | P 4/n :2 |
| Hall space group symbol | -P 4a |
| Residual factor for all reflections | 0.06 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0787 |
| Weighted residual factors for all reflections included in the refinement | 0.0872 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7114832.cif |
| 118363 | 2014-06-30 | cif/ Adding structures of 7114830, 7114831, 7114832 via cif-deposit CGI script. |
7114832.cif |
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Users of the data should acknowledge the original authors of the
structural data.