Information card for entry 4511358

Structure parameters

• Formula: C32 H32 N4 O20 Zr
• Calculated formula: C32 H32 N4 O20 Zr
• SMILES: C1(O[Zr]234(OC1=O)(OC(=O)C(=O)O2)(OC(=O)C(=O)O3)OC(=O)C(=O)O4)=O.c1cc(cc[nH+]1)/C=C/c1cc[nH+]cc1.O.O.O.c1cc(cc[nH+]1)/C=C/c1cc[nH+]cc1.O
• 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: 8.796 ± 0.005 Å
• b: 10.674 ± 0.005 Å
• c: 19.617 ± 0.008 Å
• α: 90°
• β: 101.95 ± 0.04°
• γ: 90°
• Cell volume: 1801.9 ± 1.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No