Information card for entry 1568782

Structure parameters

• Formula: C51 H47 N9 O14 Zn
• Calculated formula: C51 H47 N9 O14 Zn
• SMILES: [Zn]123([n]4cccc5ccc6ccc[n]1c6c45)([n]1cccc4ccc5ccc[n]2c5c14)[n]1cccc2ccc4ccc[n]3c4c12.O=C(NCC(=O)[O-])c1cc(cc(c1)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-].O.O.O.O.O
• Title of publication: Supramolecular Structure of Tris(1,10-phenanthroline)zinc(II)-Cation and N,N′,N″-tris(carboxymethyl)-1,3,5-benzenetricarboxamide-Anion: Synthesis, Crystal Structure, Vibrational Spectra, and Theoretical Investigations
• Authors of publication: Pook, Niels-Patrick
• Journal of publication: Crystals
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 569
• a: 14.6426 ± 0.0007 Å
• b: 20.0946 ± 0.0013 Å
• c: 32.345 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9517.1 ± 1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1277
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No