Information card for entry 4501002

Structure parameters

• Formula: C9 H3 F2 I N O
• Calculated formula: C9 H3 F2 I N O
• Title of publication: Symmetrical Bifurcated Halogen Bond: Design and Synthesis
• Authors of publication: Ji, Baoming; Wang, Weizhou; Deng, Dongsheng; Zhang, Yu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 3622
• a: 5.3613 ± 0.0013 Å
• b: 15.321 ± 0.004 Å
• c: 11.904 ± 0.003 Å
• α: 90°
• β: 101.207 ± 0.002°
• γ: 90°
• Cell volume: 959.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No