Information card for entry 1559102

Structure parameters

• Formula: C60 H66 Si2
• Calculated formula: C60 H66 Si2
• SMILES: c12c(c3c(cc2)cccc3)c2c(c1C#C[Si](C(C)C)(C(C)C)C(C)C)c1CCCc3c1c1c2CCCc1c1c(c2c(c31)c1c(cc2)cccc1)C#C[Si](C(C)C)(C(C)C)C(C)C
• Title of publication: Modulating the ground state, stability and charge transport in OFETs of biradicaloid Hexahydro-diindenopyrene derivatives and a proposed method to estimate the biradical character
• Authors of publication: Jousselin-Oba, Tanguy; Mamada, Masashi; Okazawa, Atsushi; Marrot, Jérome; Ishida, Takayuki; Adachi, Chihaya; Yassar, Abderrahim; Frigoli, Michel
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 8.1631 ± 0.0003 Å
• b: 13.8454 ± 0.0006 Å
• c: 21.1693 ± 0.0008 Å
• α: 90°
• β: 91.995 ± 0.004°
• γ: 90°
• Cell volume: 2391.13 ± 0.16 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• 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: 0.0587
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No