Information card for entry 7716025

Structure parameters

• Formula: C102 H110 Cl4 N12 Ni2 O23
• Calculated formula: C102 H105 Cl4 N12 Ni2 O23
• SMILES: Cl[Ni]123([OH2])[n]4cc(ccc4)C(=O)O[C@@H]4[C@H](NC(=O)c5c[n]([Ni]([OH2])(Cl)([n]6cc(ccc6)C(=O)N[C@H]6[C@@H](OC(=O)c7ccc[n]3c7)Cc3c6cccc3)([n]3cc(ccc3)C(=O)N[C@H]3[C@@H](OC(=O)c6ccc[n]1c6)Cc1c3cccc1)[n]1cc(ccc1)C(=O)N[C@H]1[C@@H](OC(=O)c3c[n]2ccc3)Cc2c1cccc2)ccc5)c1c(C4)cccc1.[Cl-].[Cl-].OCC.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1
• Title of publication: Self-assembly of Ni(II) with a chiral ligand pair <i>vs</i>. mixture of the chiral ligand pair: structural features and recognition ability of Ni₂L₄ cages.
• Authors of publication: Han, Jihun; Back, Hyo Jeong; Hossain, Mohammad M.; Jung, Ok-Sang; Lee, Young-A
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 21
• Pages of publication: 8934 - 8939
• a: 14.854 ± 0.003 Å
• b: 26.201 ± 0.005 Å
• c: 26.589 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10348 ± 3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1791
• Weighted residual factors for all reflections included in the refinement: 0.1926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.65 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No