Information card for entry 4130644

Structure parameters

• Formula: C54 H40 O P2 S10 V
• Calculated formula: C54 H40 O P2 S10 V
• SMILES: C12=C(S[V]3(=O)(S1)SC1=C(S3)SC(=S)S1)SC(=S)S2.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[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: 20.4747 ± 0.0005 Å
• b: 12.7283 ± 0.0004 Å
• c: 20.6032 ± 0.0005 Å
• α: 90°
• β: 95.297 ± 0.002°
• γ: 90°
• Cell volume: 5346.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1369
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No