Information card for entry 4511361

Structure parameters

• Formula: C20 H28 N4 O20 Zr
• Calculated formula: C20 H28 N4 O20 Zr
• SMILES: O.O.O.O.[Zr]1234(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)(OC(=O)C(=O)O4)OC(=O)C(=O)O3.[NH3+]c1ccc([NH3+])cc1.c1([NH3+])ccc([NH3+])cc1
• Title of publication: Charge-Assisted Hydrogen-Bonded Assemblage of an Anionic {M(C2O4)4}4-Building Unit and Organic Cations: A Versatile Approach to Hybrid Supramolecular Architectures
• Authors of publication: Imaz, Inhar; Thillet, Anthony; Sutter, Jean-Pascal
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 1753
• a: 15.3204 ± 0.0002 Å
• b: 8.9683 ± 0.001 Å
• c: 21.3005 ± 0.0004 Å
• α: 90°
• β: 109.577 ± 0.001°
• γ: 90°
• Cell volume: 2757.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No