Information card for entry 1548045

Structure parameters

• Formula: C216 H347 Cl2 Co Cr14 F16 N9 Ni2 O72
• Calculated formula: C224 H357 Cl Co Cr14 F16 N9 Ni2 O68
• 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(O2)C(C)(C)C)OC(=[O]3)C(C)(C)C)([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(O6)C(C)(C)C)OC(=[O]7)C(C)(C)C)([O]=C(O4)C(C)(C)C)OC(=[O]5)c1cc2[n]3[Co]45([n]6c2cccc6)([n]2c(cccc2)c2[n]5c(cc(C5=[O][Ni]6789[F][Cr]%10%11([F][Cr]%12%13([F][Cr]%14%15([F][Cr]%16%17([F][Cr]%18%19([F][Cr]%20%21([F][Cr]([F]6)([O]=C(O%20)C(C)(C)C)(OC(=[O]%21)C(C)(C)C)([O]=C(O7)C(C)(C)C)OC(=[O]8)C(C)(C)C)([O]=C(O%18)C(C)(C)C)OC(=[O]%19)C(C)(C)C)([O]=C(O%16)C(C)(C)C)OC(=[O]%17)C(C)(C)C)([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(O9)C(C)(C)C)O5)c2)c2[n]4cccc2)[n]2c(c3c1)cccc2.Cl(=O)(=O)(=O)[O-].[N]#CC.N#CC.[NH2+](CCC)CCC.[NH2+](CCC)CCC.c1(ccccc1)C.Cc1ccccc1.c1ccccc1C.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
• 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: 19.3835 ± 0.0003 Å
• b: 27.6538 ± 0.0004 Å
• c: 29.1765 ± 0.0006 Å
• α: 76.822 ± 0.0016°
• β: 84.5616 ± 0.0015°
• γ: 89.7001 ± 0.0013°
• Cell volume: 15156.9 ± 0.5 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 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: 0.1586
• Residual factor for significantly intense reflections: 0.105
• Weighted residual factors for significantly intense reflections: 0.3098
• Weighted residual factors for all reflections included in the refinement: 0.3574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No