Information card for entry 4130643

Structure parameters

• Formula: C57 H40 P2 S15 V
• Calculated formula: C57 H40 P2 S15 V
• SMILES: [V]123(SC4SC(=S)SC=4S3)(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.[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: 24.5669 ± 0.0003 Å
• b: 13.815 ± 0.0001 Å
• c: 18.1309 ± 0.0002 Å
• α: 90°
• β: 111.014 ± 0.001°
• γ: 90°
• Cell volume: 5744.23 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No