Information card for entry 7228862

Structure parameters

• Formula: C28 H22 N2 O6 S2
• Calculated formula: C28 H22 N2 O6 S2
• SMILES: S(=O)(=O)(Nc1c2c(C(=O)c3c(C2=O)cccc3)c(NS(=O)(=O)c2ccc(cc2)C)cc1)c1ccc(C)cc1
• Title of publication: Emergent intramolecular hydrogen bonding effect to electronic structures of organic electron acceptors
• Authors of publication: Takeda, Takashi; Suzuki, Yasutaka; Kawamata, Jun; Noro, Shin-ichiro; Nakamura, Takayoshi; Akutagawa, Tomoyuki
• Journal of publication: Phys. Chem. Chem. Phys.
• Year of publication: 2017
• a: 8.13783 ± 0.00015 Å
• b: 11.6634 ± 0.0002 Å
• c: 13.498 ± 0.0003 Å
• α: 93.4739 ± 0.0009°
• β: 96.731 ± 0.001°
• γ: 103.882 ± 0.0011°
• Cell volume: 1229.92 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1761
• Weighted residual factors for all reflections included in the refinement: 0.2066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No