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Information card for entry 2241443
Preview
| Coordinates | 2241443.cif |
|---|---|
| Structure factors | 2241443.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Ferrocenyl-1-phenyl-1<i>H</i>-pyrrole |
|---|---|
| Formula | C20 H17 Fe N |
| Calculated formula | C20 H17 Fe N |
| SMILES | c1c(ccn1c1ccccc1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12 |
| Title of publication | Crystal structure of 3-ferrocenyl-1-phenyl-1<i>H</i>-pyrrole, [Fe(η^5^-C~5~H~4~^<i>c^</i>C~4~H~3~<i>N</i>Ph)(η^5^-C~5~H~5~)] |
| Authors of publication | Pfaff, Ulrike; Korb, Marcus; Lang, Heinrich |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 1 |
| Pages of publication | 92 - 95 |
| a | 10.9173 ± 0.0008 Å |
| b | 5.8011 ± 0.0006 Å |
| c | 23.085 ± 0.002 Å |
| α | 90° |
| β | 93.16 ± 0.007° |
| γ | 90° |
| Cell volume | 1459.8 ± 0.2 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0668 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1005 |
| Weighted residual factors for all reflections included in the refinement | 0.1102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181915 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14. |
2241443.cif 2241443.hkl |
| 176639 | 2016-02-17 | cif/ Updating files of 2241443 Original log message: Adding full bibliography for 2241443.cif. |
2241443.cif 2241443.hkl |
| 176586 | 2016-02-17 | cif/ Updating files of 2241443 Original log message: Adding full bibliography for 2241443.cif. |
2241443.cif 2241443.hkl |
| 173706 | 2016-01-09 | cif/ hkl/ Adding structures of 2241443 via cif-deposit CGI script. |
2241443.cif 2241443.hkl |
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