Information card for entry 1551193

Structure parameters

• Chemical name: tetraphenyl phosphonium vanadium tris-dithiocatechol
• Formula: C66 H52 P2 S6 V
• Calculated formula: C66 H52 P2 S6 V
• Title of publication: Metal-Ligand Covalency Enables Room Temperature Molecular Qubit Candidates
• Authors of publication: Fataftah, Majed S.; Krzyaniak, Matthew D.; Vlaisavljevich, Bess; Wasielewski, Michael R.; Zadrozny, Joseph; Freedman, Danna
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 13.7448 ± 0.0006 Å
• b: 14.0207 ± 0.0006 Å
• c: 33.4597 ± 0.0015 Å
• α: 77.929 ± 0.002°
• β: 88.111 ± 0.002°
• γ: 60.715 ± 0.002°
• Cell volume: 5481.4 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No