Information card for entry 7233429

Structure parameters

• Chemical name: 2-amino-4-chloro-3,5,6-trifluoropyridine 18-crown-6, associate 2:1
• Formula: C22 H28 Cl2 F6 N4 O6
• Calculated formula: C22 H28 Cl2 F6 N4 O6
• Title of publication: Impact of molecular packing rearrangement on solid-state fluorescence: polyhalogenated N-hetarylamines vs. their co-crystals with 18-crown-6
• Authors of publication: Vaganova, Tamara A.; Gatilov, Yurij V.; Benassi, Enrico; Chuikov, Igor P.; Pishchur, Denis P.; Malykhin, Evgenij V.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 39
• Pages of publication: 5931
• a: 22.3524 ± 0.0011 Å
• b: 8.0294 ± 0.0003 Å
• c: 16.3762 ± 0.0008 Å
• α: 90°
• β: 109.214 ± 0.002°
• γ: 90°
• Cell volume: 2775.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0664
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No