Information card for entry 7716822

Structure parameters

• Formula: C31 H23 B Cl3 F4 Ir N4 S2
• Calculated formula: C31 H23 B Cl3 F4 Ir N4 S2
• Title of publication: 2-Phenylbenzothiazolyl iridium complexes as inhibitors and probes of amyloid β aggregation.
• Authors of publication: Terpstra, Karna; Huang, Yiran; Na, Hanah; Sun, Liang; Gutierrez, Citlali; Yu, Zhengxin; Mirica, Liviu M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 34
• Pages of publication: 14258 - 14264
• a: 8.7808 ± 0.0002 Å
• b: 11.9226 ± 0.0003 Å
• c: 15.5911 ± 0.0004 Å
• α: 94.55°
• β: 92.96°
• γ: 93.46°
• Cell volume: 1621.51 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No