Information card for entry 7246850

Structure parameters

• Common name: (ferrocenyl amine)-ITFE
• Chemical name: (N,N-Dimethyl ferrocenyl amine)2.Iodo trifluoroethene
• Formula: C28 H34 F3 Fe2 I N2
• Calculated formula: C28 H34 F3 Fe2 I N2
• SMILES: [I]([N](C[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91)(C)C)C(=C(F)F)F.[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)CN(C)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Simultaneous observation of halogen-lone pair and halogen-π interactions of ferrocene derivatives under cryogenic conditions.
• Authors of publication: Kreienborg, Nora M.; Otte, Felix; Strohmann, Carsten; Merten, Christian
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 22
• Pages of publication: 15110 - 15114
• a: 5.7701 ± 0.0004 Å
• b: 11.1748 ± 0.0008 Å
• c: 42.916 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2767.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No