Information card for entry 2022399

Structure parameters

• Chemical name: Tris[dimethyl 5-({1-[(pyridin-2-yl-κ<i>N</i>)carbamoyl-κ<i>O</i>]ethyl}carbamoyl)benzene-1,3-dicarboxylate]zinc(II) dinitrate acetonitrile trisolvate
• Formula: C63 H66 N14 O24 Zn
• Calculated formula: C63 H66 N14 O24 Zn
• SMILES: [Zn]123([n]4ccccc4NC(=[O]1)[C@H](C)NC(=O)c1cc(cc(c1)C(=O)OC)C(=O)OC)([n]1ccccc1NC(=[O]2)[C@H](C)NC(=O)c1cc(cc(c1)C(=O)OC)C(=O)OC)[n]1ccccc1NC(=[O]3)[C@H](C)NC(=O)c1cc(cc(c1)C(=O)OC)C(=O)OC.N(=O)(=O)[O-].N(=O)(=O)[O-].N#CC.N#CC.N#CC
• Title of publication: Induction of Λ-helicity in a zinc complex with an alanine-appended aminopyridine ligand
• Authors of publication: Perić, Berislav; Kokan, Zoran; Kirin, Srećko I.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 8
• a: 10.5897 ± 0.0002 Å
• b: 22.8595 ± 0.0005 Å
• c: 14.3102 ± 0.0003 Å
• α: 90°
• β: 92.524 ± 0.002°
• γ: 90°
• Cell volume: 3460.78 ± 0.12 ų
• Cell temperature: 136 ± 2 K
• Ambient diffraction temperature: 136 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes