Information card for entry 7237133

Structure parameters

• Chemical name: NDT
• Formula: C58 H50 Cl4 N2 O6 S2
• Calculated formula: C56 N2 O6 S2
• Title of publication: Naphtho[1,2-b:4,3-b′]dithiophene-based hole transporting materials for high-performance perovskite solar cells: molecular engineering and opto-electronic properties
• Authors of publication: Cui, Bin-Bin; Yang, Ning; Shi, Congbo; Yang, Shuangshuang; Shao, Jiang-Yang; Han, Ying; Zhang, Liuzhu; Zhang, Qingshan; Zhong, Yu-Wu; Chen, Qi
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 21
• Pages of publication: 10057
• a: 11.237 ± 0.002 Å
• b: 12.606 ± 0.003 Å
• c: 19.298 ± 0.004 Å
• α: 90.32 ± 0.03°
• β: 95.79 ± 0.03°
• γ: 109.07 ± 0.03°
• Cell volume: 2568.3 ± 1.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1982
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No