Information card for entry 4087796

Structure parameters

• Formula: C52 H66 Fe N2 P2
• Calculated formula: C52 H66 Fe N2 P2
• SMILES: [Fe]12345678([c]9([cH]4[c]3([cH]2[c]19CN(CC)CC)C(C)(C)C)P(c1ccccc1)c1ccccc1)[c]1(P(c2ccccc2)c2ccccc2)[c]5([cH]6[c]7([cH]81)C(C)(C)C)CN(CC)CC
• 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: 11.397 ± 0.0005 Å
• b: 12.3473 ± 0.0005 Å
• c: 17.3852 ± 0.0008 Å
• α: 92.483 ± 0.002°
• β: 107.694 ± 0.002°
• γ: 98.87 ± 0.002°
• Cell volume: 2292.28 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.057
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No