Information card for entry 4135309

Structure parameters

• Formula: C27 H37 B Br I2 N2 O4 S
• Calculated formula: C27 H37 B Br I2 N2 O4 S
• SMILES: Ic1c(n2c(c1C)C(=c1[n](c(c(I)c1C)C)[B]2(OCC)OCC)c1ccc(Br)cc1)COCC.S(=O)(C)C
• 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: 13.8415 ± 0.0012 Å
• b: 15.1909 ± 0.0013 Å
• c: 16.21 ± 0.0014 Å
• α: 90°
• β: 109.352 ± 0.006°
• γ: 90°
• Cell volume: 3215.8 ± 0.5 ų
• Cell temperature: 99.97 K
• Ambient diffraction temperature: 99.97 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No