Information card for entry 2020784

Structure parameters

• Common name: Dithianon–pyrimethanil (1/1)
• Chemical name: 5,10-Dioxo-5<i>H</i>,10<i>H</i>-naphtho[2,3-<i>b</i>][1,4]dithiine-2,3-dicarbonitrile–4,6-dimethyl-<i>N</i>-phenylpyrimidin-2-amine (1/1)
• Formula: C26 H17 N5 O2 S2
• Calculated formula: C26 H17 N5 O2 S2
• SMILES: S1C(=C(SC2=C1C(=O)c1c(C2=O)cccc1)C#N)C#N.N(c1ccccc1)c1nc(cc(n1)C)C
• Title of publication: Single-crystal X-ray diffraction and NMR crystallography of a 1:1 cocrystal of dithianon and pyrimethanil
• Authors of publication: Pöppler, Ann-Christin; Corlett, Emily K.; Pearce, Harriet; Seymour, Mark P.; Reid, Matthew; Montgomery, Mark G.; Brown, Steven P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 3
• Pages of publication: 149 - 156
• a: 7.1707 ± 0.0002 Å
• b: 22.8006 ± 0.0006 Å
• c: 13.8237 ± 0.0004 Å
• α: 90°
• β: 97.047 ± 0.003°
• γ: 90°
• Cell volume: 2243.05 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections: 0.0935
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9756
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes