Information card for entry 1559101

Structure parameters

• Formula: C52 H60 O Si2
• Calculated formula: C52 H60 O Si2
• SMILES: [Si](C#CC1(c2c3CCCc4c5c(=C(c6ccccc56)C#C[Si](C(C)C)(C(C)C)C(C)C)c5cccc(c2c2c1cccc2)c5c34)O)(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: 11.6952 ± 0.0003 Å
• b: 12.3024 ± 0.0003 Å
• c: 18.2803 ± 0.0005 Å
• α: 72.922 ± 0.001°
• β: 72.859 ± 0.001°
• γ: 66.635 ± 0.001°
• Cell volume: 2259.89 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1077
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.2111
• Weighted residual factors for all reflections included in the refinement: 0.2323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No