Information card for entry 4080018

Structure parameters

• Formula: C26 H38 Fe
• Calculated formula: C26 H38 Fe
• SMILES: [Fe]12345678(C[C]1(=[CH]2[C]13=[CH]4C[C@H]2C[C@@H]1C2(C)C)C)C[C]5(=[CH]6[C]17=[CH]8C[C@H]2C[C@@H]1C2(C)C)C
• Title of publication: Synthesis and Coordination Chemistry of an Enantiomerically Pure Pentadienyl Ligand
• Authors of publication: Fecker, Ann Christin; Glückner, Andreas; Daniliuc, Constantin G.; Freytag, Matthias; Jones, Peter G.; Walter, Marc D.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 3
• Pages of publication: 874
• a: 8.7907 ± 0.0002 Å
• b: 11.5333 ± 0.0002 Å
• c: 11.5809 ± 0.0002 Å
• α: 90°
• β: 111.23 ± 0.002°
• γ: 90°
• Cell volume: 1094.45 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No