Information card for entry 4515140

Structure parameters

• Formula: C19 H19 F6 N2 O4 S3
• Calculated formula: C19 H19 F6 N2 O4 S3
• SMILES: S1c2c(N(c3c1cccc3)CCCCC)cccc2.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F
• Title of publication: Strategy for Stimuli-Induced Spin Control Using a Liquescent Radical Cation.
• Authors of publication: Suzuki, Shuichi; Maya, Ryochi; Uchida, Yoshiaki; Naota, Takeshi
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 10031 - 10035
• a: 17.677 ± 0.002 Å
• b: 20.167 ± 0.003 Å
• c: 12.8973 ± 0.0016 Å
• α: 90°
• β: 96.7 ± 0.003°
• γ: 90°
• Cell volume: 4566.4 ± 1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No