Information card for entry 4078535

Structure parameters

• Formula: C28 H34 Fe O
• Calculated formula: C28 H34 Fe O
• SMILES: [Fe]123456(C[C]1(=[CH]2c1ccccc1)C)([c]1([cH]3[c]4([c]25cccc[c]612)C(C)(C)C)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: 14.1221 ± 0.0004 Å
• b: 9.8383 ± 0.0003 Å
• c: 17.0165 ± 0.0005 Å
• α: 90°
• β: 98.689 ± 0.003°
• γ: 90°
• Cell volume: 2337.09 ± 0.12 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: 0.0386
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No