Information card for entry 1548051

Structure parameters

• Formula: C110 H173 Cr7 F8 N4 Ni O32
• Calculated formula: C110 H173 Cr7 F8 N4 Ni O32
• SMILES: [Ni]12345[F][Cr]67([F][Cr]89([F][Cr]%10%11([F][Cr]%12%13([F][Cr]%14%15([F][Cr]%16%17([F][Cr]([F]1)([O]=C(O%16)C(C)(C)C)(OC(=[O]%17)C(C)(C)C)([O]=C(O4)C(C)(C)C)OC(=[O]5)c1ccc(cc1)c1cc(nc(c1)c1ncccc1)c1ncccc1)([O]=C(O%14)C(C)(C)C)OC(=[O]%15)C(C)(C)C)([O]=C(O%12)C(C)(C)C)OC(=[O]%13)C(C)(C)C)([O]=C(O%10)C(C)(C)C)OC(=[O]%11)C(C)(C)C)([O]=C(O8)C(C)(C)C)OC(=[O]9)C(C)(C)C)([O]=C(O7)C(C)(C)C)OC(=[O]6)C(C)(C)C)([O]=C(O2)C(C)(C)C)OC(=[O]3)C(C)(C)C.[NH2+](CCC)CCC.c1ccc(cc1)C.c1cc(ccc1)C
• 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: 30.5037 ± 0.0019 Å
• b: 16.5057 ± 0.0005 Å
• c: 32.2556 ± 0.0019 Å
• α: 90°
• β: 115.872 ± 0.007°
• γ: 90°
• Cell volume: 14612.5 ± 1.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.173
• Residual factor for significantly intense reflections: 0.1191
• Weighted residual factors for significantly intense reflections: 0.3297
• Weighted residual factors for all reflections included in the refinement: 0.3876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No