Information card for entry 4502077

Structure parameters

• Formula: C40 H50 N8 O23 Zr
• Calculated formula: C40 H50 N8 O23 Zr
• SMILES: [nH]1c2ccccc2[nH+]c1C.[nH]1c2ccccc2[nH+]c1C.[nH]1c2ccccc2[nH+]c1C.[nH]1c2ccccc2[nH+]c1C.C1(=O)C(=O)O[Zr]234(O1)(OC(=O)C(=O)O2)(OC(=O)C(O3)=O)OC(=O)C(=O)O4.O.O.O.O.O.O.O
• Title of publication: Driving the Assembling of Zirconium Tetraoxalate Metallotectons and Benzimidazolium Cations: From Three Dimensional Hydrogen-Bonded Compact Architectures to Open-Frameworks
• Authors of publication: Mouchaham, Georges; Roques, Nans; Imaz, Inhar; Duhayon, Carine; Sutter, Jean-Pascal
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 11
• Pages of publication: 4906
• a: 12.5952 ± 0.0005 Å
• b: 13.8567 ± 0.0006 Å
• c: 15.2798 ± 0.0006 Å
• α: 65.6 ± 0.004°
• β: 84.434 ± 0.003°
• γ: 80.042 ± 0.003°
• Cell volume: 2391.01 ± 0.19 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.0417
• Weighted residual factors for all reflections included in the refinement: 0.0399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No