Information card for entry 7233912

Structure parameters

• Formula: C18 H14 Cl2 N2 O2
• Calculated formula: C18 H14 Cl2 N2 O2
• Title of publication: Versatile solid forms of boscalid: insight into the crystal structures and phase transformations
• Authors of publication: Li, Zhonghua; Jia, Lina; Shi, Peng; Jiang, Shuang; Gong, Junbo; Wu, Songgu
• Journal of publication: CrystEngComm
• Year of publication: 2019
• a: 6.9355 ± 0.0014 Å
• b: 9.42 ± 0.0019 Å
• c: 13.62 ± 0.003 Å
• α: 104.22 ± 0.03°
• β: 98.12 ± 0.03°
• γ: 93.71 ± 0.03°
• Cell volume: 849.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1433
• Residual factor for significantly intense reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.2673
• Weighted residual factors for all reflections included in the refinement: 0.2957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No