Information card for entry 1550272

Structure parameters

• Formula: C33 H28 Au Cl2 O4 S4
• Calculated formula: C33 H28 Au Cl2 O4 S4
• Title of publication: Enabling Single Qubit Addressability in a Molecular Semiconductor Comprising Gold-Supported Organic Radicals
• Authors of publication: McGuire, Jake; Miras, Haralampos; Richards, Emma; Sproules, Stephen
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 11.584 ± 0.004 Å
• b: 15.448 ± 0.005 Å
• c: 9.441 ± 0.003 Å
• α: 90°
• β: 102.511 ± 0.002°
• γ: 90°
• Cell volume: 1649.3 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0202
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.0463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No