Information card for entry 1575417

Structure parameters

• Formula: C61 H35 Br F12 P2 S5
• Calculated formula: C61 H35 Br F12 P2 S5
• Title of publication: Radical cation salts of dinaphtho[2,3-b:2′,3′-f]thieno[3,2-b]thiophene: characteristic crystal structures and properties
• Authors of publication: Dhara, Barun; Bulgarevich, Kirill; Takimiya, Kazuo
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 38
• Pages of publication: 6333 - 6340
• a: 13.5769 ± 0.0001 Å
• b: 14.0578 ± 0.0002 Å
• c: 14.6788 ± 0.0002 Å
• α: 70.715 ± 0.001°
• β: 85.976 ± 0.001°
• γ: 79.057 ± 0.001°
• Cell volume: 2596.24 ± 0.06 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0768
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1906
• Weighted residual factors for all reflections included in the refinement: 0.199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No