Information card for entry 7228604

Structure parameters

• Formula: C15 H11 F4 I N2
• Calculated formula: C15 H11 F4 I N2
• SMILES: c1(c(c(c(c(c1F)F)/N=C/c1ccc(cc1)N(C)C)F)F)I
• Title of publication: Modulating the assembly of N-benzylideneaniline by halogen bonding: crystal, cocrystal and liquid crystals
• Authors of publication: Wang, Yufei; Shang, Hongxing; Li, Bao; Zhang, Houyu; Jiang, Shimei
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 6.2963 ± 0.0013 Å
• b: 10.568 ± 0.002 Å
• c: 22.978 ± 0.005 Å
• α: 90°
• β: 92.7 ± 0.03°
• γ: 90°
• Cell volume: 1527.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No