Information card for entry 7206732

Structure parameters

• Formula: C17 H18 N5 O4 S2
• Calculated formula: C17 H18 N5 O4 S2
• Title of publication: Packing incentives and a reliable N‒H⋯N‒pyridine synthon in co-crystallization of bipyridines with two agrochemical actives
• Authors of publication: Nauha, Elisa; Kolehmainen, Erkki; Nissinen, Maija
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 6531
• a: 9.0382 ± 0.0002 Å
• b: 9.5723 ± 0.0002 Å
• c: 12.537 ± 0.0003 Å
• α: 100.183 ± 0.003°
• β: 104.203 ± 0.003°
• γ: 101.444 ± 0.003°
• Cell volume: 1001.16 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1788
• Weighted residual factors for all reflections included in the refinement: 0.1882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No