Information card for entry 2239977

Structure parameters

• Common name: 3,5-dinitrobenzoic acid‒indole-3-lactic acid‒dimethyl sulfoxide
• Chemical name: 3,5-Dinitrobenzoic acid‒\ 2-hydroxy-3-(1<i>H</i>-indol-3-yl)propenoic acid‒\ <i>d</i>^6^-dimethyl sulfoxide (1/1/1)
• Formula: C20 H13 D6 N3 O10 S
• Calculated formula: C20 H13 D6 N3 O10 S
• SMILES: OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.OC(=C\c1c[nH]c2ccccc12)/C(=O)O.S(=O)(C([2H])([2H])[2H])C([2H])([2H])[2H]
• Title of publication: Crystal structures and hydrogen bonding in the co-crystalline adducts of 3,5-dinitrobenzoic acid with 4-aminosalicylic acid and 2-hydroxy-3-(1<i>H</i>-indol-3-yl)propenoic acid
• Authors of publication: Smith, Graham; Lynch, Daniel E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: 183 - 187
• a: 7.6488 ± 0.0006 Å
• b: 12.3552 ± 0.001 Å
• c: 13.3768 ± 0.001 Å
• α: 116.833 ± 0.008°
• β: 96.274 ± 0.006°
• γ: 97.626 ± 0.007°
• Cell volume: 1097.4 ± 0.18 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes