Information card for entry 4033223

Structure parameters

• Formula: C25 H23 B N2 O
• Calculated formula: C25 H23 B N2 O
• SMILES: [B]12([n]3c(=Cc4n1c(cc4C)C)c(cc3C)C)c1ccccc1Oc1ccccc21
• Title of publication: Spiro-BODIPYs with a Diaryl Chelate: Impact on Aggregation and Luminescence.
• Authors of publication: Yuan, Kang; Wang, Xiang; Mellerup, Soren K.; Kozin, Igor; Wang, Suning
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 24
• Pages of publication: 13481 - 13487
• a: 7.7972 ± 0.0004 Å
• b: 11.7876 ± 0.0006 Å
• c: 12.3016 ± 0.0007 Å
• α: 66.098 ± 0.003°
• β: 82.745 ± 0.004°
• γ: 77.286 ± 0.004°
• Cell volume: 1007.46 ± 0.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.2274
• Weighted residual factors for all reflections included in the refinement: 0.245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No