Information card for entry 4087794

Structure parameters

• Formula: C30 H48 Fe N2
• Calculated formula: C30 H48 Fe N2
• SMILES: [Fe]12345678([cH]9[c]7([cH]4[cH]3[c]19C(C)(C)C)CN1CCCCC1)[cH]1[c]2(C(C)(C)C)[cH]5[c]8(CN2CCCCC2)[cH]61
• Title of publication: Converging and Diverging Synthetic Strategies to Tetradentate (N,N′)-Diaminomethyl,(P,P′)-Ferrocenyl Ligands: Influence of tert-Butyl Groups on Ferrocene Backbone Conformation
• Authors of publication: Allouch, Fatima; Dwadnia, Nejib; Vologdin, Nikolay V.; Svyaschenko, Yurii V.; Cattey, Hélène; Penouilh, Marie-José; Roger, Julien; Naoufal, Daoud; Ben Salem, Ridha; Pirio, Nadine; Hierso, Jean-Cyrille
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 20
• Pages of publication: 5015
• a: 10.2309 ± 0.0006 Å
• b: 11.0502 ± 0.0005 Å
• c: 13.2511 ± 0.0007 Å
• α: 88.841 ± 0.002°
• β: 69.14 ± 0.002°
• γ: 75.5 ± 0.002°
• Cell volume: 1351.36 ± 0.13 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 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: 0.0457
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No