Information card for entry 4501288

Structure parameters

• Formula: C36 H40 N8 O22 Zr
• Calculated formula: C36 H40 N8 O22 Zr
• SMILES: C1(=O)O[Zr]234(OC1=O)(OC(=O)C(=O)O2)(OC(=O)C(=O)O3)OC(C(=O)O4)=O.c1(ccc(cc1)n1cc[nH+]c1C)n1cc[nH+]c1C.O.O.O.c1(ccc(cc1)n1cc[nH+]c1C)n1cc[nH+]c1C.O.O.O
• Title of publication: Self-Assembly of Zr(C2O4)44‒Metallotectons and Bisimidazolium Cations: Influence of the Dication on H-Bonded Framework Dimensionality and Material Potential Porosity
• Authors of publication: Mouchaham, Georges; Roques, Nans; Brandès, Stéphane; Duhayon, Carine; Sutter, Jean-Pascal
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 5424
• a: 19.896 ± 0.005 Å
• b: 10.154 ± 0.005 Å
• c: 21.312 ± 0.005 Å
• α: 90 ± 0.005°
• β: 96.116 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 4281 ± 3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No