Information card for entry 4519030

Structure parameters

• Formula: C47 H41 B Cl2 N4 O3
• Calculated formula: C47 H40.8 B Cl2 N4 O3
• Title of publication: Tuning Alkyl Chain Lengths of Oxasmaragdyrins-B(OR)2 for Optimizing Hole-Transport and Efficiency in Perovskite Solar Cells
• Authors of publication: Leonardus, Mario; Rameez, Mohammad; Wu, Wen-Ti; Hung, Chen-Hsiung
• Journal of publication: ACS Applied Energy Materials
• Year of publication: 2021
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 9090 - 9098
• a: 20.672 ± 0.004 Å
• b: 8.5247 ± 0.0017 Å
• c: 21.938 ± 0.004 Å
• α: 90°
• β: 97.66 ± 0.03°
• γ: 90°
• Cell volume: 3831.5 ± 1.3 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1029
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1777
• Weighted residual factors for all reflections included in the refinement: 0.2057
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No