Information card for entry 7246806

Structure parameters

• Common name: Name eingeben
• Chemical name: EDOT-Amide-TPA
• Formula: C50 H48 N4 O9 S2
• Calculated formula: C50 H48 N4 O9 S2
• SMILES: s1c(c2OCCOc2c1C(=O)Nc1ccc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C(=O)Nc1ccc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.S(=O)(C)C
• Title of publication: Behind the scenes: insights into the structural properties of amide-based hole-transporting materials for lead-free perovskite solar cells
• Authors of publication: Wolf, Florian; Sirtl, Maximilian T.; Klenk, Sebastian; Wurzenberger, Maximilian H. H.; Armer, Melina; Dörflinger, Patrick; Ganswindt, Patrick; Guntermann, Roman; Dyakonov, Vladimir; Bein, Thomas
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 21
• Pages of publication: 3142 - 3149
• a: 7.7358 ± 0.0005 Å
• b: 14.8013 ± 0.0009 Å
• c: 20.4291 ± 0.0012 Å
• α: 104.624 ± 0.005°
• β: 95.034 ± 0.005°
• γ: 94.905 ± 0.005°
• Cell volume: 2240.5 ± 0.2 ų
• Cell temperature: 129 ± 2 K
• Ambient diffraction temperature: 129 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1323
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No