Information card for entry 7038325

Structure parameters

• Formula: C28 H34 N2 O6 P2 S2
• Calculated formula: C28 H34 N2 O6 P2 S2
• SMILES: c1(ccc(P(=O)(OCC)OCC)s1)c1cc(C)nc(c1)c1cc(c2ccc(P(=O)(OCC)OCC)s2)cc(C)n1
• 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: 18.3697 ± 0.0012 Å
• b: 9.6176 ± 0.0006 Å
• c: 8.734 ± 0.0006 Å
• α: 90°
• β: 102.202 ± 0.003°
• γ: 90°
• Cell volume: 1508.2 ± 0.17 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections: 0.0988
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9296
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No