Information card for entry 4087790

Structure parameters

• Formula: C40 H42 Fe N2 P2
• Calculated formula: C40 H42 Fe N2 P2
• SMILES: N(C[c]12[c]3([cH]4[Fe]5678913([c]1([cH]9[cH]8[cH]6[c]51CN(C)C)P(c1ccccc1)c1ccccc1)[cH]2[cH]47)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: 8.8529 ± 0.0004 Å
• b: 10.0267 ± 0.0004 Å
• c: 10.4383 ± 0.0004 Å
• α: 97.8255 ± 0.0018°
• β: 101.983 ± 0.0018°
• γ: 105.651 ± 0.0017°
• Cell volume: 854.41 ± 0.06 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No