Information card for entry 7020275

Structure parameters

• Formula: C24 H24 Cu F6 N4 P
• Calculated formula: C24 H24 Cu F6 N4 P
• SMILES: [Cu]12([n]3c(cccc3c3[n]1c(ccc3)C)C)[n]1c(cccc1c1[n]2c(ccc1)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Exploring copper(i)-based dye-sensitized solar cells: a complementary experimental and TD-DFT investigation.
• Authors of publication: Bozic-Weber, Biljana; Chaurin, Valerie; Constable, Edwin C.; Housecroft, Catherine E.; Meuwly, Markus; Neuburger, Markus; Rudd, Jennifer A.; Schönhofer, Ewald; Siegfried, Liselotte
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 46
• Pages of publication: 14157 - 14169
• a: 12.7104 ± 0.0006 Å
• b: 21.9632 ± 0.0011 Å
• c: 8.7001 ± 0.0005 Å
• α: 90°
• β: 94.692 ± 0.002°
• γ: 90°
• Cell volume: 2420.6 ± 0.2 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: 0.037
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for all reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0312
• Weighted residual factors for all reflections included in the refinement: 0.0293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No