Information card for entry 1100651

Structure parameters

• Formula: C9 H6 F4 N2
• Calculated formula: C9 H6 F4 N2
• SMILES: Fc1c(C#N)c(F)c(F)c(N(C)C)c1F
• Title of publication: Crystal Structure of 4-N,N-Dimethylamino-2,3,5,6-tetrafluorobenzonitrile
• Authors of publication: Ryoichi, Nakagaki; Shigeru, Kohtani; Yuko, Nakamura; Michiyo, Okamura; Soh-ichi, Kitoh; Ko-Ki, Kunimoto
• Journal of publication: Analytical Sciences: X-ray Structure Analysis Online
• Year of publication: 2003
• Journal volume: 19
• Pages of publication: x5 - x6
• a: 4.373 ± 0.002 Å
• b: 10.654 ± 0.006 Å
• c: 20.05 ± 0.01 Å
• α: 90°
• β: 92.92 ± 0.02°
• γ: 90°
• Cell volume: 933.2 ± 0.9 ų
• Cell temperature: 116 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 significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.631
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No