Information card for entry 2242604

Structure parameters

• Common name: 3,5-Dinitrosalicylic acid–phenazine (1/1)
• Chemical name: 3,5-Dinitrosalicylic acid–phenazine (1/1)
• Formula: C19 H12 N4 O7
• Calculated formula: C19 H12 N4 O7
• SMILES: Oc1c(C(=O)O)cc(cc1N(=O)=O)N(=O)=O.n1c2c(nc3c1cccc3)cccc2
• 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: 14.8002 ± 0.0015 Å
• b: 7.4029 ± 0.0016 Å
• c: 16.0091 ± 0.0016 Å
• α: 90°
• β: 96.395 ± 0.008°
• γ: 90°
• Cell volume: 1743.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1521
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No