Information card for entry 4135306

Structure parameters

• Formula: C35 H26 B Br3 N2
• Calculated formula: C35 H26 B Br3 N2
• SMILES: Brc1ccc(C2=c3n(c(cc3C)C)[B](n3c2c(cc3C)C)(C#Cc2ccc(Br)cc2)C#Cc2ccc(Br)cc2)cc1
• Title of publication: Post-Synthetically Elaborated BODIPY-based Porous Organic Polymers (POPs) for Photochemical Detoxification of a Sulfur Mustard Simulant.
• Authors of publication: Atilgan, Ahmet; Cetin, M. Mustafa; Yu, Jierui; Beldjoudi, Yassine; Liu, Jian; Stern, Charlotte L.; Cetin, Furkan M.; Islamoglu, Timur; Farha, Omar K.; Deria, Pravas; Stoddart, J. Fraser; Hupp, Joseph T.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 11.3802 ± 0.0003 Å
• b: 12.6447 ± 0.0003 Å
• c: 12.9434 ± 0.0004 Å
• α: 85.1416 ± 0.0015°
• β: 66.2419 ± 0.0013°
• γ: 88.5246 ± 0.0015°
• Cell volume: 1698.51 ± 0.08 ų
• Cell temperature: 105.13 K
• Ambient diffraction temperature: 105.13 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: 0.0423
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No