Information card for entry 7233431

Structure parameters

• Chemical name: 2-amino-3,5,6-trifluoropyridine 18-crown-6, associate 2:1
• Formula: C22 H30 F6 N4 O6
• Calculated formula: C22 H30 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: 8.722 ± 0.002 Å
• b: 16.464 ± 0.004 Å
• c: 9.5 ± 0.002 Å
• α: 90°
• β: 100.139 ± 0.009°
• γ: 90°
• Cell volume: 1342.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0885
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No