Information card for entry 4078534

Structure parameters

• Formula: C20 H26 Cl Fe
• Calculated formula: C20 H26 Cl Fe
• SMILES: [Fe]123456(Cl)(C[C]1(=[CH]2c1ccccc1)C)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C
• 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: 12.2535 ± 0.0002 Å
• b: 9.2674 ± 0.0002 Å
• c: 15.9496 ± 0.0004 Å
• α: 90°
• β: 97.815 ± 0.002°
• γ: 90°
• Cell volume: 1794.38 ± 0.07 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: 0.052
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No