Information card for entry 1551187

Structure parameters

• Chemical name: tetraphenyl phosphonium titanium tris(dithiocatecholate)
• Formula: C66 H52 P2 S6 Ti
• Calculated formula: C66 H52 P2 S6 Ti
• SMILES: [Ti]123(Sc4c(S3)cccc4)(Sc3ccccc3S1)Sc1c(S2)cccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(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: 13.87 ± 0.004 Å
• b: 14.04 ± 0.004 Å
• c: 33.318 ± 0.01 Å
• α: 100.25 ± 0.005°
• β: 91.957 ± 0.005°
• γ: 119.364 ± 0.005°
• Cell volume: 5508 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.99 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: 0.1401
• Residual factor for significantly intense reflections: 0.1259
• Weighted residual factors for significantly intense reflections: 0.3289
• Weighted residual factors for all reflections included in the refinement: 0.337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No