Information card for entry 7020276

Structure parameters

• Formula: C100 H76 Cu F6 N8 P
• Calculated formula: C100 H76 Cu F6 N8 P
• 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: 15.1209 ± 0.0002 Å
• b: 15.1209 ± 0.0002 Å
• c: 18.2971 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4183.48 ± 0.12 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections: 0.1193
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0236
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No