Information card for entry 2242605

Structure parameters

• Chemical name: Bis(1,10-phenanthroline-5,6-dione-κ^2^<i>N</i>,<i>N</i>')silver(I) 3,5-dinitrosalicylate
• Formula: C31 H15 Ag N6 O11
• Calculated formula: C31 H15 Ag N6 O11
• SMILES: [Ag]12([n]3cccc4C(C(c5ccc[n]1c5c34)=O)=O)[n]1cccc3C(=O)C(=O)c4ccc[n]2c4c13.c1(c(c(cc(c1)N(=O)=O)C(=O)[O-])O)N(=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: 11.757 ± 0.002 Å
• b: 18.297 ± 0.004 Å
• c: 13.223 ± 0.003 Å
• α: 90°
• β: 103.91 ± 0.03°
• γ: 90°
• Cell volume: 2761.1 ± 1.1 ų
• Cell temperature: 173.5 K
• Ambient diffraction temperature: 173.5 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.64
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No