Information card for entry 1557997

Structure parameters

• Formula: C21 H18
• Calculated formula: C21 H18
• SMILES: c12ccccc1cccc2C(=C\c1ccccc1)\CC=C
• Title of publication: Stereo-controlled anti-hydromagnesiation of aryl alkynes by magnesium hydrides
• Authors of publication: Wang, Bin; Ong, Derek Yiren; Li, Yihang; Pang, Jia Hao; Watanabe, Kohei; Takita, Ryo; Chiba, Shunsuke
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 20
• Pages of publication: 5267 - 5272
• a: 7.2298 ± 0.0002 Å
• b: 10.3241 ± 0.0003 Å
• c: 19.9155 ± 0.0005 Å
• α: 90°
• β: 91.2503 ± 0.0014°
• γ: 90°
• Cell volume: 1486.16 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No