Information card for entry 4519029

Structure parameters

• Formula: C48 H43 B N4 O3
• Calculated formula: C48 H43 B N4 O3
• SMILES: n12[B]([n]3c4=C(c2ccc1c1[nH]c(C(=C2OC(=C(c5[nH]c(c3cc4)cc5)c3ccc(cc3)C)C=C2)c2ccc(cc2)C)cc1)c1ccc(cc1)C)(OCC)OCC
• 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: 18.8852 ± 0.0006 Å
• b: 16.4624 ± 0.0005 Å
• c: 24.9219 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7748.1 ± 0.4 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.1076
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No