Information card for entry 7244177

Structure parameters

• Chemical name: 2-amino-4-chloro-3,5,6-trifluorobenzonitrile
• Formula: C7 H2 Cl F3 N2
• Calculated formula: C7 H2 Cl F3 N2
• 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: 9.7777 ± 0.0019 Å
• b: 7.7816 ± 0.0015 Å
• c: 10.246 ± 0.0016 Å
• α: 90°
• β: 99.955 ± 0.008°
• γ: 90°
• Cell volume: 767.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1221
• Residual factor for significantly intense reflections: 0.0962
• Weighted residual factors for significantly intense reflections: 0.2726
• Weighted residual factors for all reflections included in the refinement: 0.282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No