Information card for entry 7020278

Structure parameters

• Formula: C50 H38 N4
• Calculated formula: C50 H38 N4
• SMILES: c1(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)nc(c2cccc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)n2)ccc1
• 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: 8.936 ± 0.0003 Å
• b: 15.3904 ± 0.0005 Å
• c: 26.8164 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3688 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections included in the refinement: 0.0384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No