Information card for entry 7126019

Structure parameters

• Formula: C88 H114 N14 O6 Ti2
• Calculated formula: C88 H114 N14 O6 Ti2
• Title of publication: A bis-vanadyl coordination complex as a 2-qubit quantum gate.
• Authors of publication: Borilovic, Ivana; Alonso, Pablo J.; Roubeau, Olivier; Aromí, Guillem
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 21
• Pages of publication: 3139 - 3142
• a: 12.7936 ± 0.0006 Å
• b: 18.121 ± 0.001 Å
• c: 19.6033 ± 0.001 Å
• α: 98.602 ± 0.003°
• β: 108.452 ± 0.003°
• γ: 101.429 ± 0.003°
• Cell volume: 4113.9 ± 0.4 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: 0.1167
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.2171
• Weighted residual factors for all reflections included in the refinement: 0.2489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No