Information card for entry 1559099

Structure parameters

• Formula: C52 H62 Si2
• Calculated formula: C52 H62 Si2
• SMILES: c1(c2ccccc2c2c1c1c3c4c(c5c(c6ccccc6c5c3CCC1)C#C[Si](C(C)C)(C(C)C)C(C)C)CCCc24)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: 7.7 ± 0.0005 Å
• b: 8.2465 ± 0.0005 Å
• c: 17.9156 ± 0.0008 Å
• α: 89.138 ± 0.004°
• β: 79.878 ± 0.004°
• γ: 75.346 ± 0.005°
• Cell volume: 1082.95 ± 0.11 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0589
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No