Information card for entry 7109381

Structure parameters

• Formula: C25 H42 B3 N O6
• Calculated formula: C25 H42 B3 N O6
• SMILES: O1C(C(OB1C1(Cc2[n](cccc2)[B]21OC(C)(C(O2)(C)C)C)B1OC(C(O1)(C)C)(C)C)(C)C)(C)C
• Title of publication: Iridium-catalyzed triple C(sp3)-H borylations: construction of triborylated sp3-carbon centers
• Authors of publication: Tsuyoshi Mita; Yuto Ikeda; Kenichi Michigami; Yoshihiro Sato
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 5601
• a: 17.582 ± 0.0003 Å
• b: 10.16276 ± 0.00018 Å
• c: 16.1577 ± 0.0003 Å
• α: 90°
• β: 107.583 ± 0.008°
• γ: 90°
• Cell volume: 2752.2 ± 0.15 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No