Information card for entry 4038168

Structure parameters

• Formula: C40 H57 B F2 N2 Si2
• Calculated formula: C40 H57 B F2 N2 Si2
• Title of publication: Regioselectively α- and β-alkynylated BODIPY dyes via gold(I)-catalyzed direct C-H functionalization and their photophysical properties.
• Authors of publication: Shimada, Takahide; Mori, Shigeki; Ishida, Masatoshi; Furuta, Hiroyuki
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2020
• Journal volume: 16
• Pages of publication: 587 - 595
• a: 19.9534 ± 0.0004 Å
• b: 8.04654 ± 0.00017 Å
• c: 25.0121 ± 0.0005 Å
• α: 90°
• β: 101.75 ± 0.002°
• γ: 90°
• Cell volume: 3931.69 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No