Information card for entry 7701016

Structure parameters

• Formula: C22 H24 F3 N3 O4 S
• Calculated formula: C22 H24 F3 N3 O4 S
• Title of publication: Electron transfer in complexes of B^II cations with organic π-acceptors: a combined experimental and quantum-chemical study.
• Authors of publication: Vogler, Daniel; Wolf, Nina; Kaifer, Elisabeth; Himmel, Hans-Jörg
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 38
• Pages of publication: 14354 - 14366
• a: 22.713 ± 0.005 Å
• b: 9.776 ± 0.002 Å
• c: 23.112 ± 0.005 Å
• α: 90°
• β: 119.37 ± 0.03°
• γ: 90°
• Cell volume: 4472 ± 2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No