Information card for entry 7222055

Structure parameters

• Chemical name: 2-(4-Fluorophenyl)-2-(4-fluorophenylamino)acetonitrile
• Formula: C14 H10 F2 N2
• Calculated formula: C14 H10 F2 N2
• SMILES: C(#N)C(c1ccc(cc1)F)Nc1ccc(cc1)F
• Title of publication: Synthesis, spectroscopic characterization, X-ray analysis and theoretical studies on the spectral features (FT-IR, 1H-NMR), chemical reactivity, NBO analyses of 2-(4-fluorophenyl)-2-(4-fluorophenylamino) acetonitrile, and its docking into IDO enzyme
• Authors of publication: Brahmachari, Goutam; Kumar, Abhishek; Srivastava, Ambrish Kumar; Misra, Neeraj; Gupta, Vivek; Gangwar, Shashi; Kant, Rajni
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 7.3859 ± 0.0003 Å
• b: 13.247 ± 0.0006 Å
• c: 24.4599 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2393.18 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No