Information card for entry 4071523

Structure parameters

• Formula: C22 H14 Fe
• Calculated formula: C22 H14 Fe
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)C#Cc1cc(cc(c1)C#C)C#C
• Title of publication: Heterotrimetallic M−M′−M′′ Transition Metal Complexes Based on 1,3,5-Triethynylbenzene: Synthesis, Solid State Structure, and Electrochemical and UV−Vis Characterization. EPR Analysis of thein SituGenerated Associated Radical Cations
• Authors of publication: Packheiser, Rico; Ecorchard, Petra; Rüffer, Tobias; Lohan, Manja; Bräuer, Björn; Justaud, Frédéric; Lapinte, Claude; Lang, Heinrich
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 14
• Pages of publication: 3444
• a: 11.814 ± 0.009 Å
• b: 12.369 ± 0.009 Å
• c: 12.749 ± 0.01 Å
• α: 71.211 ± 0.013°
• β: 78.614 ± 0.013°
• γ: 64.992 ± 0.012°
• Cell volume: 1594 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No