Information card for entry 2206326

Structure parameters

• Formula: C14 H12 F2 N6 O2 S
• Calculated formula: C14 H12 F2 N6 O2 S
• SMILES: S(=O)(=O)(Nc1c(F)cccc1F)c1nc2nc(ccn2n1)C.C(#N)C
• Title of publication: The herbicide flumetsulam as the acetonitrile solvate
• Authors of publication: Hu, Xiao-Wei; Chen, Qiong; Liu, Zu-Ming; Yang, Guang-Fu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2083 - o2085
• a: 6.9505 ± 0.0007 Å
• b: 7.6096 ± 0.0007 Å
• c: 15.225 ± 0.0015 Å
• α: 95.985 ± 0.002°
• β: 96.095 ± 0.002°
• γ: 93.712 ± 0.002°
• Cell volume: 794 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.048
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes