Information card for entry 1557056

Structure parameters

• Formula: C22 H27 B O2
• Calculated formula: C22 H27 B O2
• SMILES: O1B(/C(=C/c2ccc(cc2)C)c2ccc(cc2)C)OC(C1(C)C)(C)C
• Title of publication: Hydroboration of internal alkynes catalyzed by FeH(CO)(NO)(PPh3)2: a case of boron-source controlled regioselectivity
• Authors of publication: Rami, Fabian; Bächtle, Franziska; Plietker, Bernd
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 1492 - 1497
• a: 35.07 ± 0.003 Å
• b: 6.2286 ± 0.0007 Å
• c: 20.596 ± 0.002 Å
• α: 90°
• β: 119.212 ± 0.005°
• γ: 90°
• Cell volume: 3926.8 ± 0.7 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No