Information card for entry 7129291

Structure parameters

• Formula: C62 H44 Si2
• Calculated formula: C62 H44 Si2
• SMILES: [Si]1(c2ccccc2)(c2ccccc2)C(=C(c2ccccc2)c2ccc3c4c2c1ccc4[Si](c1ccccc1)(c1ccccc1)C(=C3c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Si-containing Polycyclic Aromatic Hydrocarbons: Synthesis and Opto-electronic Properties
• Authors of publication: Delouche, Thomas; Taifour, Ghizlene; Cordier, Marie; Roisnel, Thierry; Tondelier, Denis -; Manzhi, Payal; Geffroy, Bernard; Le Guennic, Boris; Jacquemin, Denis; Hissler, Muriel -; Bouit, Pierre-Antoine
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 12.72 ± 0.0011 Å
• b: 14.7321 ± 0.0013 Å
• c: 15.2928 ± 0.0012 Å
• α: 71.598 ± 0.003°
• β: 66.44 ± 0.003°
• γ: 73.259 ± 0.003°
• Cell volume: 2449 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0592
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No