Information card for entry 7244175

Structure parameters

• Chemical name: 4-amino-2,3,6-trifluorobenzonitrile 18-crown-6 associate 2:1
• Formula: C26 H30 F6 N4 O6
• Calculated formula: C26 H30 F6 N4 O6
• 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: 14.4786 ± 0.0006 Å
• b: 11.6381 ± 0.0006 Å
• c: 34.8047 ± 0.0016 Å
• α: 90°
• β: 90.017 ± 0.003°
• γ: 90°
• Cell volume: 5864.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1868
• Residual factor for significantly intense reflections: 0.1302
• Weighted residual factors for significantly intense reflections: 0.3871
• Weighted residual factors for all reflections included in the refinement: 0.4345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.482
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No