Information card for entry 4502075

Structure parameters

• Formula: C36 H28 N8 O16 Zr
• Calculated formula: C36 H28 N8 O16 Zr
• SMILES: [Zr]1234(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)(OC(=O)C(=O)O3)OC(=O)C(=O)O4.[nH]1c2c([nH+]c1)cccc2.c12c([nH]c[nH+]1)cccc2.[nH]1c[nH+]c2ccccc12.c1ccc2[nH]c[nH+]c2c1
• 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: 10.126 ± 0.002 Å
• b: 10.126 ± 0.002 Å
• c: 35.649 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3655.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0244
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.751 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No