Information card for entry 4002909

Structure parameters

• Formula: C4 H3 F3 N2
• Calculated formula: C4 H3 F3 N2
• SMILES: C(c1ncc[nH]1)(F)(F)F
• Title of publication: Theoretical Prediction and Experimental Evaluation of Topological Landscape and Thermodynamic Stability of a Fluorinated Zeolitic Imidazolate Framework
• Authors of publication: Arhangelskis, Mihails; Katsenis, Athanassios D.; Novendra, Novendra; Akimbekov, Zamirbek; Gandrath, Dayaker; Marrett, Joseph M.; Ayoub, Ghada; Morris, Andrew J.; Farha, Omar K.; Friščić, Tomislav; Navrotsky, Alexandra
• Journal of publication: Chemistry of Materials
• Year of publication: 2019
• Journal volume: 31
• Journal issue: 10
• Pages of publication: 3777
• a: 7.5862 ± 0.0016 Å
• b: 9.8792 ± 0.0018 Å
• c: 7.6926 ± 0.0018 Å
• α: 90°
• β: 108.97 ± 0.018°
• γ: 90°
• Cell volume: 545.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1909
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.1868
• Weighted residual factors for all reflections included in the refinement: 0.2401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No