Information card for entry 1551191

Structure parameters

• Chemical name: tetraphenyl phosphonium copper bis(diselenocatecholate)
• Formula: C60 H48 Cu P2 Se4
• Calculated formula: C60 H48 Cu P2 Se4
• SMILES: c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c12ccccc2[Se][Cu]2([Se]1)[Se]c1c(cccc1)[Se]2.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 11.1972 ± 0.0009 Å
• b: 15.0275 ± 0.0012 Å
• c: 15.2359 ± 0.0012 Å
• α: 90°
• β: 94.517 ± 0.002°
• γ: 90°
• Cell volume: 2555.7 ± 0.4 ų
• Cell temperature: 250.04 K
• Ambient diffraction temperature: 250.04 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No