Information card for entry 1550271

Structure parameters

• Formula: C56 H48 Au O4 P S4
• Calculated formula: C56 H48 Au O4 P S4
• SMILES: c1(ccc(C2=C(c3ccc(cc3)OC)S[Au]3(SC(=C(c4ccc(cc4)OC)S3)c3ccc(cc3)OC)S2)cc1)OC.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 11.913 ± 0.005 Å
• b: 13.949 ± 0.005 Å
• c: 15.859 ± 0.006 Å
• α: 81.424 ± 0.004°
• β: 72.882 ± 0.004°
• γ: 79.945 ± 0.004°
• Cell volume: 2466.5 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0163
• Residual factor for significantly intense reflections: 0.0151
• Weighted residual factors for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections included in the refinement: 0.0495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No