Information card for entry 4130984

Structure parameters

• Formula: C54 H40 O P2 S10 V
• Calculated formula: C54 H40 O P2 S10 V
• SMILES: c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.C12=C(S[V]3(=O)(S1)SC1=C(SC(=S)S1)S3)SC(=S)S2.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Long Coherence Times in Nuclear Spin-Free Vanadyl Qubits.
• Authors of publication: Yu, Chung-Jui; Graham, Michael J.; Zadrozny, Joseph M.; Niklas, Jens; Krzyaniak, Matthew D.; Wasielewski, Michael R.; Poluektov, Oleg G.; Freedman, Danna E.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 44
• Pages of publication: 14678 - 14685
• a: 20.132 ± 0.0005 Å
• b: 12.566 ± 0.0004 Å
• c: 20.6518 ± 0.0006 Å
• α: 90°
• β: 94.866 ± 0.001°
• γ: 90°
• Cell volume: 5205.6 ± 0.3 ų
• Cell temperature: 100.06 K
• Ambient diffraction temperature: 100.06 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: 0.0364
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No