Information card for entry 7243059

Structure parameters

• Chemical name: PFC-77
• 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(C(=O)O)cc1
• 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: 8.4537 ± 0.0017 Å
• b: 14.128 ± 0.003 Å
• c: 18.021 ± 0.004 Å
• α: 106.291 ± 0.009°
• β: 97.991 ± 0.009°
• γ: 103.267 ± 0.01°
• Cell volume: 1962.5 ± 0.7 ų
• Cell temperature: 149.99 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: 0.2914
• Residual factor for significantly intense reflections: 0.1694
• Weighted residual factors for significantly intense reflections: 0.4085
• Weighted residual factors for all reflections included in the refinement: 0.4897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.442
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No