Information card for entry 4502074

Structure parameters

• Formula: C29 H27 K N6 O19 Zr
• Calculated formula: C29 H27 K N6 O19 Zr
• SMILES: [nH]1c[nH+]c2c1cccc2.C1(=O)C(=O)O[Zr]234(O1)(OC(=O)C(=O)O2)(OC(C(=O)O3)=O)OC(=O)C(=O)O4.[nH]1c[nH+]c2c1cccc2.[nH]1c[nH+]c2c1cccc2.O.O.O.[K+]
• 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: 7.1593 ± 0.0008 Å
• b: 14.8091 ± 0.0016 Å
• c: 16.6908 ± 0.0019 Å
• α: 100.611 ± 0.013°
• β: 97.694 ± 0.014°
• γ: 93.619 ± 0.013°
• Cell volume: 1716.7 ± 0.3 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.0454
• Weighted residual factors for all reflections included in the refinement: 0.0464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0766
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No