Information card for entry 7130197

Structure parameters

• Formula: C26 H23 B N2 O2
• Calculated formula: C26 H23 B N2 O2
• SMILES: O1c2ccccc2[C@H]2O[B@]31[n]1c(c(cc1C)C)=C(c1ccccc1)c1n3c(C2)cc1C.O1c2ccccc2[C@@H]2O[B@@]31[n]1c(c(cc1C)C)=C(c1ccccc1)c1n3c(C2)cc1C
• Title of publication: A boron dipyrromethene chiral at boron and carbon with a bent geometry: synthesis, resolution and chiroptical properties
• Authors of publication: Işık, Murat; Dündar, Esra; Şahin, Ertan; Tanyeli, Cihangir
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 9.8114 ± 0.0008 Å
• b: 21.6884 ± 0.0017 Å
• c: 9.7138 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2067 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0987
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No