Information card for entry 4087792

Structure parameters

• Formula: C48 H58 Fe N2 P2
• Calculated formula: C48 H58 Fe N2 P2
• SMILES: [c]12([c]3([cH]4[c]5([cH]1[Fe]16782345[c]2([c]1([cH]6[c]7([cH]82)C(C)(C)C)P(c1ccccc1)c1ccccc1)CN(C)C)C(C)(C)C)CN(C)C)P(c1ccccc1)c1ccccc1
• 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: 13.589 ± 0.0005 Å
• b: 17.0474 ± 0.0006 Å
• c: 18.647 ± 0.0007 Å
• α: 90°
• β: 101.682 ± 0.002°
• γ: 90°
• Cell volume: 4230.2 ± 0.3 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No