Information card for entry 7239702

Structure parameters

• Formula: C21 H19 F2 I N
• Calculated formula: C21 H19 F2 I N
• Title of publication: Supramolecular synthesis with N-hetero-tolanes: liquid crystals and hydrogen-bonded and halogen-bonded co-crystals
• Authors of publication: Flores, Linda; López Duarte, Ismael; Gómez-Lor, Berta; Gutierrez-Puebla, Enrique; Hennrich, Gunther
• Journal of publication: CrystEngComm
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 3
• Pages of publication: 416 - 419
• a: 5.8479 ± 0.0003 Å
• b: 8.0949 ± 0.0004 Å
• c: 40.0427 ± 0.0014 Å
• α: 90°
• β: 91.972 ± 0.003°
• γ: 90°
• Cell volume: 1894.43 ± 0.15 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 K
• Number of distinct elements: 5
• 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: 0.1006
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.2172
• Weighted residual factors for all reflections included in the refinement: 0.2224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.295
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No