Information card for entry 4081493

Structure parameters

• Formula: C22 H32 Fe N2
• Calculated formula: C22 H32 Fe N2
• SMILES: [cH]12[cH]3[Fe]4567891([c]([cH]24)([cH]38)CN1CCCCC1)[c]1([cH]5[cH]6[cH]7[cH]91)CN1CCCCC1
• Title of publication: Aminomethyl-Substituted Ferrocenes and Derivatives: Straightforward Synthetic Routes, Structural Characterization, and Electrochemical Analysis
• Authors of publication: Dwadnia, Nejib; Allouch, Fatima; Pirio, Nadine; Roger, Julien; Cattey, Hélène; Fournier, Sophie; Penouilh, Marie-Josée; Devillers, Charles H.; Lucas, Dominique; Naoufal, Daoud; Ben Salem, Ridha; Hierso, Jean-Cyrille
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 20
• Pages of publication: 5784
• a: 9.1059 ± 0.0006 Å
• b: 11.3694 ± 0.0008 Å
• c: 9.7342 ± 0.0004 Å
• α: 90°
• β: 104.726 ± 0.004°
• γ: 90°
• Cell volume: 974.67 ± 0.1 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No