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Information card for entry 2241302
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| Coordinates | 2241302.cif |
|---|---|
| Structure factors | 2241302.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1,1'-Bis(2-methoxycarbonyl-2-methylpropyl)ferrocene |
|---|---|
| Formula | C22 H30 Fe O4 |
| Calculated formula | C22 H30 Fe O4 |
| SMILES | [cH]12[c]3(CC(C(=O)OC)(C)C)[Fe]4567891([cH]1[c]9([cH]8[cH]6[cH]41)CC(C(=O)OC)(C)C)[cH]2[cH]5[cH]37 |
| Title of publication | Crystal structure of 1,1'-bis(2-methoxycarbonyl-2-methylpropyl)ferrocene |
| Authors of publication | Guo, Yan-Feng; Wang, Jian-Jun; Xu, Wei-Juan; Sun, Dong-Hao; Gao, Qiang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | m213 - m214 |
| a | 6.273 ± 0.003 Å |
| b | 8.313 ± 0.004 Å |
| c | 10.49 ± 0.005 Å |
| α | 83.833 ± 0.006° |
| β | 74.405 ± 0.007° |
| γ | 81.652 ± 0.008° |
| Cell volume | 520 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0313 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0727 |
| Weighted residual factors for all reflections included in the refinement | 0.0743 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181914 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241302.cif 2241302.hkl |
| 170186 | 2015-11-07 | cif/ hkl/ Adding structures of 2241302 via cif-deposit CGI script. |
2241302.cif 2241302.hkl |
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Users of the data should acknowledge the original authors of the
structural data.