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Information card for entry 1548051
Preview
| Coordinates | 1548051.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203176 (current) | 2017-11-14 | cif/ Adding structures of 1548051 via cif-deposit CGI script. |
1548051.cif |
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Users of the data should acknowledge the original authors of the
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