Information card for entry 7243612

Structure parameters

• Formula: C14 H12 Cl2 N2 O4
• Calculated formula: C14 H12 Cl2 N2 O4
• SMILES: Clc1cc(Cl)ccc1OCC(=O)O.O=C(N)c1ccncc1
• Title of publication: Intermolecular interactions and solubility behavior of multicomponent crystal forms of 2,4-D: design, structure analysis, and solid-state characterization
• Authors of publication: Fang, Lan; Xiao, Yuntian; Zhang, Chengtian; Gao, Zhenguo; Wu, Songgu; Gong, Junbo; Rohani, Sohrab
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 43
• Pages of publication: 7615 - 7627
• a: 3.9581 ± 0.0002 Å
• b: 10.518 ± 0.0006 Å
• c: 17.6996 ± 0.001 Å
• α: 79.048 ± 0.005°
• β: 84.886 ± 0.004°
• γ: 85.843 ± 0.004°
• Cell volume: 719.39 ± 0.07 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No