Information card for entry 7158899

Structure parameters

• Common name: 86
• Formula: C19 H22 I N O4 S
• Calculated formula: C19 H22 I N O4 S
• SMILES: [I-].s1c2ccccc2[n+](c1/C=C/c1cc(OC)c(OC)c(OC)c1)C.O
• Title of publication: Self-reporting styrylthiazolium photopharmaceuticals: mitochondrial localisation as well as SAR drive biological activity
• Authors of publication: Gao, Li; Kraus, Yvonne; Stegner, Andrea Anna Therese; Wein, Thomas; Heise, Constanze; von Brunn, Leonie; Fajardo-Ruiz, Elena; Thorn-Seshold, Julia; Thorn-Seshold, Oliver
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 9.9425 ± 0.0003 Å
• b: 10.2918 ± 0.0003 Å
• c: 10.7151 ± 0.0003 Å
• α: 62.219 ± 0.001°
• β: 83.872 ± 0.001°
• γ: 86.738 ± 0.001°
• Cell volume: 964.48 ± 0.05 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No