Information card for entry 1551188

Structure parameters

• Chemical name: tetraphenyl phosphonium titanium tis(diselenocatecholate)
• Formula: C66 H52 P2 Se6 V
• Calculated formula: C66 H52 P2 Se6 V
• SMILES: c12c(cccc1)[Se][V]13([Se]c4c(cccc4)[Se]1)([Se]2)[Se]c1c(cccc1)[Se]3.c1c(cccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1c(cccc1)[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: 25.121 ± 0.003 Å
• b: 13.7709 ± 0.0016 Å
• c: 17.8697 ± 0.0019 Å
• α: 90°
• β: 113.957 ± 0.006°
• γ: 90°
• Cell volume: 5649.3 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0566
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No