Information card for entry 7244178

Structure parameters

• Chemical name: 4-amino-2,3,6-trifluorobenzonitrile
• Formula: C7 H3 F3 N2
• Calculated formula: C7 H3 F3 N2
• SMILES: Nc1c(F)c(F)c(c(F)c1)C#N
• Title of publication: Polyhalogenated aminobenzonitriles vs. their co-crystals with 18-crown-6: amino group position as a tool to control crystal packing and solid-state fluorescence
• Authors of publication: Vaganova, Tamara A.; Benassi, Enrico; Gatilov, Yurij V.; Chuikov, Igor P.; Pishchur, Denis P.; Malykhin, Evgenij V.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 5
• Pages of publication: 987 - 1001
• a: 7.5702 ± 0.0005 Å
• b: 5.8303 ± 0.0003 Å
• c: 15.8912 ± 0.0011 Å
• α: 90°
• β: 96.846 ± 0.003°
• γ: 90°
• Cell volume: 696.38 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0709
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No