Information card for entry 1563170

Structure parameters

• Formula: C21 H19 B2 F8 N S2
• Calculated formula: C21 H19 B2 F8 N S2
• SMILES: [S+]1(c2c([S+](c3ccccc3)C1)cccc2)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(#N)C
• Title of publication: Crystal Structure of 1,3-Diphenyl-2,3-dihydro-1<i>H</i>-benzo[<i>d</i>][1,3]dithiole-1,3-dinium Bis(tetrafluoroborate) Acetonitrile Solvate
• Authors of publication: FUJII, Takayoshi; KURIBAYASHI, Megumi; KUBO, Kanji
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2021
• Journal volume: 37
• Journal issue: 0
• Pages of publication: 21 - 23
• a: 8.3368 ± 0.0002 Å
• b: 8.9193 ± 0.0002 Å
• c: 16.7407 ± 0.0004 Å
• α: 79.659 ± 0.002°
• β: 77.822 ± 0.002°
• γ: 78.551 ± 0.002°
• Cell volume: 1180.22 ± 0.05 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.1012
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.2373
• Weighted residual factors for all reflections included in the refinement: 0.2579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No