Information card for entry 1555579

Structure parameters

• Formula: C49 H42 B Cl3 F2 N2 O4
• Calculated formula: C49 H42 B Cl3 F2 N2 O4
• SMILES: ClC(Cl)Cl.O=C1C(=C[C@]2(c3c(c4cc(ccc4C2=C1)C)cc1C(c2c(cc(C)cc2C)C)=c2cc4c([C@]5(C)C=C(OC)C(=O)C=C5c5c4cc(C)cc5)[n]2[B](F)(F)n31)C)OC.ClC(Cl)Cl.O=C1C(=C[C@@]2(c3c(c4cc(ccc4C2=C1)C)cc1C(c2c(cc(C)cc2C)C)=c2cc4c([C@@]5(C)C=C(OC)C(=O)C=C5c5c4cc(C)cc5)[n]2[B](F)(F)n31)C)OC
• Title of publication: Synthesis and Chiroptical Properties of a Ring-Fused BODIPY with a Skewed Chiral π Skeleton.
• Authors of publication: Gobo, Yuki; Yamamura, Masaki; Nakamura, Takashi; Nabeshima, Tatsuya
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 11
• Pages of publication: 2719 - 2721
• a: 11.661 ± 0.003 Å
• b: 12.035 ± 0.003 Å
• c: 17.572 ± 0.005 Å
• α: 102.313 ± 0.004°
• β: 101.456 ± 0.004°
• γ: 102.201 ± 0.002°
• Cell volume: 2276.9 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No