Information card for entry 7233426

Structure parameters

• Chemical name: N4-[(9-anthracenyl)methyl]-2,4-diamino-3,5,6-trifluoropyridine 18-crown-6, associate 2:1
• Formula: C52 H52 F6 N6 O6
• Calculated formula: C52 H52 F6 N6 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: 15.8794 ± 0.0006 Å
• b: 13.2887 ± 0.0006 Å
• c: 11.502 ± 0.0004 Å
• α: 90°
• β: 98.93 ± 0.002°
• γ: 90°
• Cell volume: 2397.69 ± 0.16 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: 0.0633
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No