Information card for entry 2241443

Structure parameters

• 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 ų
• 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