Information card for entry 7246689

Structure parameters

• Chemical name: 2,4,5-trifluoro-6-nitrobenzene-1,3-diamine 18-crown-6 1:1 cocrystal
• Formula: C18 H28 F3 N3 O8
• Calculated formula: C18 H28 F3 N3 O8
• Title of publication: How does the combination of the nitro group and fluorine atoms affect the (co)crystallization behaviour of arylenediamines?
• Authors of publication: Vaganova, Tamara A.; Gatilov, Yurij V.; Kryuchkova, Natalia A.; Pishchur, Denis P.; Zhukovets, Anastasia A.; Malykhin, Evgenij V.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 22
• Pages of publication: 3284 - 3298
• a: 8.0036 ± 0.0007 Å
• b: 9.2934 ± 0.0007 Å
• c: 15.7077 ± 0.0012 Å
• α: 80.801 ± 0.004°
• β: 81.339 ± 0.004°
• γ: 78.77 ± 0.004°
• Cell volume: 1122.6 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.0944
• Weighted residual factors for significantly intense reflections: 0.3077
• Weighted residual factors for all reflections included in the refinement: 0.3318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No