Information card for entry 7247966

Structure parameters

• Formula: C20 H12 O
• Calculated formula: C20 H12 O
• SMILES: o1c2c3ccccc3ccc2c2c3ccccc3ccc12
• Title of publication: TfOH-catalyzed transfer hydrogenation reaction using 1-tetralone as a novel dihydrogen source
• Authors of publication: Bao, Yishu; Ma, Siyuan; Zhu, Jin; Dai, Zonghao; Zhou, Qikun; Yang, Xiuqin; Zhou, Qingfa; Yang, Fulai
• Journal of publication: Green Chemistry
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 3
• Pages of publication: 1356 - 1362
• a: 12.929 ± 0.003 Å
• b: 3.949 ± 0.0008 Å
• c: 13.092 ± 0.003 Å
• α: 90°
• β: 103.7 ± 0.03°
• γ: 90°
• Cell volume: 649.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2159
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No