Information card for entry 1551190

Structure parameters

• Chemical name: tetraphenyl phosphonium titanium(IV) tris(diselenocatecholate)
• Formula: C66 H52 P2 Se6 Ti
• Calculated formula: C66 H52 P2 Se6 Ti
• SMILES: c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c12c(cccc1)[Se][Ti]13([Se]2)([Se]c2c(cccc2)[Se]3)[Se]c2c(cccc2)[Se]1.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: 25.191 ± 0.003 Å
• b: 13.8608 ± 0.0013 Å
• c: 17.8294 ± 0.0018 Å
• α: 90°
• β: 114.114 ± 0.01°
• γ: 90°
• Cell volume: 5682.2 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.95 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No