Information card for entry 4514182

Structure parameters

• Formula: C58 H70 N2 O2 S4
• Calculated formula: C58.029 H69.058 N2 O2 S4
• Title of publication: Discovery of S···C≡N Intramolecular Bonding in a Thiophenylcyanoacrylate-Based Dye: Realizing Charge Transfer Pathways and Dye···TiO2 Anchoring Characteristics for Dye-Sensitized Solar Cells.
• Authors of publication: Cole, Jacqueline M.; Blood-Forsythe, Martin A; Lin, Tze-Chia; Pattison, Philip; Gong, Yun; Vázquez-Mayagoitia, Álvaro; Waddell, Paul G.; Zhang, Lei; Koumura, Nagatoshi; Mori, Shogo
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2017
• Journal volume: 9
• Journal issue: 31
• Pages of publication: 25952 - 25961
• a: 19.841 Å
• b: 10.611 Å
• c: 24.928 Å
• α: 90°
• β: 101.79°
• γ: 90°
• Cell volume: 5137.44 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1493
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.2035
• Weighted residual factors for all reflections included in the refinement: 0.2241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.698 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No