Information card for entry 7130531

Structure parameters

• Chemical name: B-NO2
• Formula: C43.5 H28 B Cl3 F2 N6 O6
• Calculated formula: C43.5 H28 B Cl3 F2 N6 O6
• Title of publication: Nano-assemblies from J‑aggregated dyes to improve the selectivity of H2S-activatable photosensitizer
• Authors of publication: Zhang, Dongsheng; Xiong, Ming-Chen; Niu, Li-Ya; Yang, Qing-Zheng
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 17.3763 ± 0.0003 Å
• b: 9.1712 ± 0.0002 Å
• c: 25.6188 ± 0.0005 Å
• α: 90°
• β: 90.187 ± 0.002°
• γ: 90°
• Cell volume: 4082.63 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100.15 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: 0.0622
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0358
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No