Information card for entry 7227807

Structure parameters

• Formula: C28 H32 N8 O18 Zr
• Calculated formula: C28 H32 N8 O18 Zr
• SMILES: C1(O[Zr]234(OC(=O)C(=O)O2)(OC1=O)(OC(=O)C(=O)O3)OC(=O)C(=O)O4)=O.c1[nH+]ccc(c1)N.[nH+]1ccc(N)cc1.O.c1(cc[nH+]cc1)N.[nH+]1ccc(N)cc1.O
• 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: 7.0194 ± 0.0004 Å
• b: 17.8877 ± 0.001 Å
• c: 13.4593 ± 0.0008 Å
• α: 90°
• β: 90.3052 ± 0.0016°
• γ: 90°
• Cell volume: 1689.94 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.02
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for all reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0202
• Weighted residual factors for all reflections included in the refinement: 0.0201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No