Information card for entry 4080019

Structure parameters

• Formula: C30 H48 Fe
• Calculated formula: C30 H48 Fe
• SMILES: [Fe]12345678(C[C]1(=[CH]2[C]13=[CH]4C[C@H]2C[C@@H]1C2(C)C)C)[c]1([c]5([cH]6[c]7([cH]81)C(C)(C)C)C(C)(C)C)C(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: 9.5922 ± 0.0002 Å
• b: 14.8818 ± 0.0004 Å
• c: 18.3651 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2621.6 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No