Information card for entry 1548043

Structure parameters

• Formula: C46 H71 Cl2 Co F6 N3 O13 P Ru2
• Calculated formula: C46 H71 Cl2 Co0.9999 F6 N3 O13 P Ru2.0001
• SMILES: [Co]1234([O]5[Ru]6([O]=C(O[Ru]5([O]=C(O6)C(C)(C)C)(OC(=[O]1)C(C)(C)C)([O]=C(O4)C(C)(C)C)[n]1ccccc1)C(C)(C)C)([O]=C(O2)C(C)(C)C)(OC(=[O]3)C(C)(C)C)[n]1ccccc1)[n]1ccccc1.ClCCl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A modular design of molecular qubits to implement universal quantum gates
• Authors of publication: Jesus Ferrando-Soria; Eufemio Moreno Pineda; Alessandro Chiesa; Antonio Fernandez; Samantha A. Magee; Stefano Carretta; Paolo Santini; Inigo J. Vitorica-Yrezabal; Floriana Tuna; Grigore A. Timco; Eric J.L. McInnes; Richard E.P. Winpenny
• Journal of publication: Nature Communications
• Year of publication: 2016
• Journal volume: 7
• Pages of publication: 11377
• a: 11.466 ± 0.0005 Å
• b: 14.9252 ± 0.0009 Å
• c: 18.9394 ± 0.0008 Å
• α: 84.303 ± 0.004°
• β: 88.505 ± 0.004°
• γ: 68.403 ± 0.005°
• Cell volume: 2998.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1342
• Residual factor for significantly intense reflections: 0.1192
• Weighted residual factors for significantly intense reflections: 0.3074
• Weighted residual factors for all reflections included in the refinement: 0.3372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.435
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No