Information card for entry 7244181

Structure parameters

• Chemical name: 2-amino-4-chloro-3,6-difluorobenzonitrile 18-crown-6 associate 2:1
• Formula: C26 H30 Cl2 F4 N4 O6
• Calculated formula: C26 H30 Cl2 F4 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: 9.276 ± 0.0004 Å
• b: 9.884 ± 0.0005 Å
• c: 10.2679 ± 0.0005 Å
• α: 111.106 ± 0.002°
• β: 98.506 ± 0.002°
• γ: 116.108 ± 0.002°
• Cell volume: 734 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No