Information card for entry 4033224

Structure parameters

• Formula: C32 H29 B Cl2 N2 O
• Calculated formula: C32 H29 B Cl2 N2 O
• SMILES: [B]12([n]3c(cc(c3=C(c3n1c(cc3C)C)c1ccccc1)C)C)c1ccccc1Oc1ccccc21.ClCCl
• 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: 8.9083 ± 0.0003 Å
• b: 14.5182 ± 0.0005 Å
• c: 21.1754 ± 0.0007 Å
• α: 90°
• β: 100.057 ± 0.002°
• γ: 90°
• Cell volume: 2696.59 ± 0.16 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No