Information card for entry 2242597

Structure parameters

• Chemical name: Tetrakis(1<i>H</i>-imidazole-κ<i>N</i>^3^)zinc(II) bis(2-hydroxy-3,5-dinitrobenzoate)
• Formula: C26 H22 N12 O14 Zn
• Calculated formula: C26 H22 N12 O14 Zn
• SMILES: [Zn]([n]1cc[nH]c1)([n]1c[nH]cc1)([n]1cc[nH]c1)[n]1c[nH]cc1.[O-]c1c(N(=O)=O)cc(N(=O)=O)cc1C(=O)O.[O-]c1c(N(=O)=O)cc(N(=O)=O)cc1C(=O)O
• Title of publication: A resonance-assisted intramolecular hydrogen bond in compounds containing 2-hydroxy-3,5-dinitrobenzoic acid and its various deprotonated forms: redetermination of several related structures
• Authors of publication: Fábry, Jan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• Pages of publication: 1344 - 1357
• a: 25.0809 ± 0.0015 Å
• b: 6.7251 ± 0.0004 Å
• c: 18.9145 ± 0.001 Å
• α: 90°
• β: 97.658 ± 0.006°
• γ: 90°
• Cell volume: 3161.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No