Information card for entry 7227808

Structure parameters

• Formula: C20 H28 N4 O20 Zr
• Calculated formula: C20 H28 N4 O20 Zr
• SMILES: [Zr]1234(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)(OC(=O)C(=O)O3)OC(=O)C(=O)O4.O.O.O.O.[NH3+]c1ccccc1[NH3+].[NH3+]c1c([NH3+])cccc1
• Title of publication: Hydrogen-bonded supramolecular architectures based on [Zr(C2O4)4]4− anion and protonated polyamine cations
• Authors of publication: Hamdouni, Monia; Walha, Siwar; Duhayon, Carine; Kabadou, Ahlem; Sutter, Jean-Pascal
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 1633
• a: 15.078 ± 0.005 Å
• b: 20.979 ± 0.005 Å
• c: 8.776 ± 0.005 Å
• α: 90°
• β: 98.917 ± 0.005°
• γ: 90°
• Cell volume: 2742.5 ± 1.9 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.0315
• Weighted residual factors for all reflections included in the refinement: 0.0295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1223
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No