Information card for entry 1549385

Structure parameters

• Formula: C48 H78 Li2 Ni2 O18
• Calculated formula: C48 H78 Li2 Ni2 O18
• SMILES: [Ni]123([O]4([Ni]56([O]=C(C=C([O]67)C)OC(C)(C)C)([O]26C(=CC(=[O][Li]672)OC(C)(C)C)C)[O]=C(C=C([O]56)C)OC(C)(C)C)C(=CC(=[O][Li]465)OC(C)(C)C)C)([O]=C(C=C([O]12)C)OC(C)(C)C)[O]=C(C=C([O]35)C)OC(C)(C)C
• Title of publication: A three body problem: a genuine hetero<i>tri</i>metallic molecule <i>vs.</i> a mixture of two parent hetero<i>bi</i>metallic molecules.
• Authors of publication: Han, Haixiang; Wei, Zheng; Barry, Matthew C.; Carozza, Jesse C.; Alkan, Melisa; Rogachev, Andrey Yu; Filatov, Alexander S.; Abakumov, Artem M.; Dikarev, Evgeny V.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 21
• Pages of publication: 4736 - 4745
• a: 11.408 ± 0.002 Å
• b: 12.249 ± 0.002 Å
• c: 12.519 ± 0.002 Å
• α: 103.477 ± 0.0018°
• β: 107.088 ± 0.0017°
• γ: 110.797 ± 0.0017°
• Cell volume: 1447.5 ± 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: 0.0303
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No