Information card for entry 4087789

Structure parameters

• Formula: C40 H42 Fe N2 P2
• Calculated formula: C40 H42 Fe N2 P2
• SMILES: N(C[c]12[c]3(P(c4ccccc4)c4ccccc4)[cH]4[cH]5[cH]1[Fe]16782345[c]2([c]1([cH]6[cH]7[cH]82)CN(C)C)P(c1ccccc1)c1ccccc1)(C)C
• 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: 18.123 ± 0.0007 Å
• b: 7.6042 ± 0.0003 Å
• c: 24.7744 ± 0.0009 Å
• α: 90°
• β: 103.958 ± 0.002°
• γ: 90°
• Cell volume: 3313.4 ± 0.2 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No