Information card for entry 4082902

Structure parameters

• Formula: C38 H34 Fe2 Si
• Calculated formula: C38 H34 Fe2 Si
• SMILES: C1(=C(C(=C([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]9[cH]8[cH]7[cH]23)[Si]1(C)C)c1ccccc1)c1ccccc1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• Title of publication: Synthesis, Characterization, Electrochemistry, and Computational Studies of Ferrocenyl-Substituted Siloles
• Authors of publication: Lehrich, Steve W.; Hildebrandt, Alexander; Rüffer, Tobias; Korb, Marcus; Low, Paul J.; Lang, Heinrich
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 18
• Pages of publication: 4836
• a: 13.036 ± 0.005 Å
• b: 19.934 ± 0.005 Å
• c: 22.598 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5872 ± 3 ų
• Cell temperature: 107.2 ± 0.2 K
• Ambient diffraction temperature: 107.2 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No