Information card for entry 1555580

Structure parameters

• Formula: C48 H41 B F2 N2 O4
• Calculated formula: C48 H41 B F2 N2 O4
• SMILES: F[B]1(F)[n]2c3[C@]4(C=C(OC)C(=O)C=C4c4c(c3cc2=C(c2c(C)cc(cc2C)C)c2n1c1[C@]3(C(=CC(=O)C(=C3)OC)c3ccc(cc3c1c2)C)C)cc(C)cc4)C
• 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: 19.489 ± 0.004 Å
• b: 25.41 ± 0.005 Å
• c: 16.809 ± 0.004 Å
• α: 90°
• β: 100.702 ± 0.002°
• γ: 90°
• Cell volume: 8179 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0621
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No