Information card for entry 4023275

Structure parameters

• Common name: Zweier 1546
• Formula: C46 H51 Cl6 O6 S12
• Calculated formula: C46 H51 Cl6 O6 S12
• SMILES: [C](c1c2c(c(c3c1SC(S3)(C)C)C(=O)OC)SC(C)(S2)C)(c1c2c(c(c3c1SC(S3)(C)C)C(=O)OC)SC(C)(S2)C)c1c2c(c(c3c1SC(S3)(C)C)C(=O)OC)SC(C)(S2)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Synthesis and Characterization of Ester-Derivatized Tetrathiatriarylmethyl Radicals as Intracellular Oxygen Probes
• Authors of publication: Yangping Liu; Frederick A. Villamena; Jian Sun; Yingkai Xu; Ilirian Dhimitruka; Jay L. Zweier
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1490 - 1497
• a: 21.2273 ± 0.0003 Å
• b: 21.2273 ± 0.0003 Å
• c: 11.3541 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4430.7 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No