Information card for entry 4033222

Structure parameters

• Formula: C28 H29 B N2 O S
• Calculated formula: C28 H29 B N2 O S
• SMILES: [B]12([n]3c(cc(c3=Cc3n1c(cc3C)C)C)C)c1ccccc1Sc1ccccc21.O=C(C)C
• 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: 7.8293 ± 0.0016 Å
• b: 12.489 ± 0.003 Å
• c: 12.762 ± 0.003 Å
• α: 101.18 ± 0.03°
• β: 94.22 ± 0.03°
• γ: 97.69 ± 0.03°
• Cell volume: 1206.8 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No