Information card for entry 4078530

Structure parameters

• Formula: C21 H26 Fe O
• Calculated formula: C21 H26 Fe O
• SMILES: [Fe]123456([CH2]=[C]1(C2c1ccccc1)C)([c]1([c]3([c]4([c]5([c]61C)C)C)C)C)C#[O]
• Title of publication: Flexibility of an Open Indenyl Ligand in Iron(II) Complexes
• Authors of publication: Glöckner, Andreas; Bannenberg, Thomas; Ibrom, Kerstin; Daniliuc, Constantin G.; Freytag, Matthias; Jones, Peter G.; Walter, Marc D.; Tamm, Matthias
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 12
• Pages of publication: 4480
• a: 12.3722 ± 0.0002 Å
• b: 9.2362 ± 0.0002 Å
• c: 15.8669 ± 0.0002 Å
• α: 90°
• β: 97.385 ± 0.002°
• γ: 90°
• Cell volume: 1798.1 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No