Information card for entry 4130646

Structure parameters

• Formula: C33 H20 P S15 V
• Calculated formula: C33 H20 P S15 V
• SMILES: [V]123(SC4SC(=S)SC=4S2)(SC2SS(=S)SC=2S1)SC1SC(=S)SC=1S3.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Quantum Coherence Times Enhancement in Vanadium(IV)-based Potential Molecular Qubits: the Key Role of the Vanadyl Moiety.
• Authors of publication: Atzori, Matteo; Morra, Elena; Tesi, Lorenzo; Albino, Andrea; Chiesa, Mario; Sorace, Lorenzo; Sessoli, Roberta
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 35
• Pages of publication: 11234 - 11244
• a: 12.7155 ± 0.0003 Å
• b: 13.1946 ± 0.0003 Å
• c: 14.1206 ± 0.0005 Å
• α: 115.945 ± 0.003°
• β: 97.484 ± 0.002°
• γ: 106.847 ± 0.002°
• Cell volume: 1945.83 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0346
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No