Information card for entry 4033225

Structure parameters

• Formula: C25 H23 B N2
• Calculated formula: C25 H23 B N2
• SMILES: [B]12([n]3c(cc(c3=Cc3n1c(cc3C)C)C)C)c1ccccc1c1ccccc21
• 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: 8.6859 ± 0.0002 Å
• b: 15.3055 ± 0.0003 Å
• c: 15.4712 ± 0.0003 Å
• α: 90.457 ± 0.001°
• β: 96.07 ± 0.001°
• γ: 99.711 ± 0.001°
• Cell volume: 2015.24 ± 0.07 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No