Information card for entry 1559100

Structure parameters

• Formula: C78 H90 Si2
• Calculated formula: C78 H90 Si2
• SMILES: c1(c2c(c3c1c1CCCc4c5c6c(c(c5c5CCCc3c5c14)C#C[Si](C(C)C)(C(C)C)C(C)C)cc1ccccc1c6)cc1c(c2)cccc1)C#C[Si](C(C)C)(C(C)C)C(C)C.c1(cc(cc(c1)C)C)C.c1(cc(cc(c1)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: 8.8789 ± 0.0006 Å
• b: 12.7356 ± 0.0005 Å
• c: 14.6701 ± 0.0009 Å
• α: 99.626 ± 0.004°
• β: 104.748 ± 0.006°
• γ: 98.811 ± 0.004°
• Cell volume: 1547.94 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0803
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No