Information card for entry 7206730

Structure parameters

• Formula: C41 H43 N12 O8 S4
• Calculated formula: C41 H43 N12 O8 S4
• 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: 10.6193 ± 0.0003 Å
• b: 15.0562 ± 0.0004 Å
• c: 16.2601 ± 0.0004 Å
• α: 108.694 ± 0.004°
• β: 95.323 ± 0.003°
• γ: 109.312 ± 0.004°
• Cell volume: 2265.87 ± 0.15 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: 0.0722
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No