Information card for entry 7243060

Structure parameters

• Chemical name: PFC-78
• Formula: C34 H20 O8 S4
• Calculated formula: C34 H20 O8 S4
• SMILES: S1C(SC(=C1c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O)=C1SC(=C(S1)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O
• Title of publication: Single-crystal-to-single-crystal transformation of tetrathiafulvalene-based hydrogen-bonded organic frameworks
• Authors of publication: Gao, Xiang-Yu; Li, Yu-Lin; Liu, Tian-Fu; Huang, Xin-Song; Cao, Rong
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 27
• Pages of publication: 4743 - 4747
• a: 8.301 ± 0.007 Å
• b: 18.954 ± 0.018 Å
• c: 20.558 ± 0.015 Å
• α: 114.88 ± 0.05°
• β: 96.22 ± 0.06°
• γ: 95.19 ± 0.07°
• Cell volume: 2884 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.99 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.28
• Residual factor for significantly intense reflections: 0.196
• Weighted residual factors for significantly intense reflections: 0.493
• Weighted residual factors for all reflections included in the refinement: 0.554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No