Information card for entry 7038326

Structure parameters

• Formula: C20 H16 N2 S2
• Calculated formula: C20 H16 N2 S2
• Title of publication: Positional isomerism makes a difference: phosphonic acid anchoring ligands with thienyl spacers in copper(i)-based dye-sensitized solar cells.
• Authors of publication: Klein, Y. Maximilian; Willgert, Markus; Prescimone, Alessandro; Constable, Edwin C.; Housecroft, Catherine E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 11
• Pages of publication: 4659 - 4672
• a: 9.9744 ± 0.001 Å
• b: 4.741 ± 0.0005 Å
• c: 17.6632 ± 0.0017 Å
• α: 90°
• β: 91.664 ± 0.004°
• γ: 90°
• Cell volume: 834.92 ± 0.15 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• 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: 0.0493
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No