Information card for entry 1572680

Structure parameters

• Formula: C31 H13 B F10 O S
• Calculated formula: C31 H13 B F10 O S
• SMILES: [S]1=C(c2ccccc2)C=C(O[B]1(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1cc2c(cc1)cccc2
• Title of publication: O,S-Chelated bis(pentafluorophenyl)boron and diphenylboron-β-thioketonates: synthesis, photophysical, electrochemical and NLO properties.
• Authors of publication: Murali, Anna Chandrasekar; Panda, Rudrashish; Kannan, Ramkumar; Das, Ritwick; Venkatasubbaiah, Krishnan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 42
• Pages of publication: 17263 - 17271
• a: 8.9743 ± 0.0004 Å
• b: 11.703 ± 0.0004 Å
• c: 15.0237 ± 0.0004 Å
• α: 74.848 ± 0.003°
• β: 82.963 ± 0.003°
• γ: 71.503 ± 0.004°
• Cell volume: 1443 ± 0.1 ų
• Cell temperature: 109 ± 13 K
• Ambient diffraction temperature: 109 ± 13 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.2742
• Weighted residual factors for all reflections included in the refinement: 0.2816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No