Information card for entry 4125473

Structure parameters

• Formula: C54 H52 O P2 S4 V
• Calculated formula: C54 H52 O P2 S4 V
• SMILES: [V]12(SCCCS2)(SCCCS1)=O.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthetic Approach To Determine the Effect of Nuclear Spin Distance on Electronic Spin Decoherence.
• Authors of publication: Graham, Michael J.; Yu, Chung-Jui; Krzyaniak, Matthew D.; Wasielewski, Michael R.; Freedman, Danna E.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 8
• Pages of publication: 3196 - 3201
• a: 11.0523 ± 0.0006 Å
• b: 15.3821 ± 0.0009 Å
• c: 27.7478 ± 0.0016 Å
• α: 90°
• β: 91.969 ± 0.003°
• γ: 90°
• Cell volume: 4714.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No