Information card for entry 7060854

Structure parameters

• Formula: C33 H29 Br5 N4 O S Zn2
• Calculated formula: C33 H29 Br5 N4 O S Zn2
• Title of publication: Anion recognition by anthracene appended ortho-aminomethylphenylboronic acid: a new PET-based sensing mechanism
• Authors of publication: Ortega-Valdovinos, Luis Ramón; Valdes-García, Josue; Bazany-Rodríguez, Iván J.; Lugo-González, José Carlos; Dorazco-González, Alejandro; Yatsimirsky, Anatoly K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 34
• Pages of publication: 15618 - 15628
• a: 11.8967 ± 0.0003 Å
• b: 13.6816 ± 0.0003 Å
• c: 22.4595 ± 0.0005 Å
• α: 90°
• β: 98.2926 ± 0.001°
• γ: 90°
• Cell volume: 3617.42 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0458
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No