Information card for entry 7246683

Structure parameters

• Chemical name: 2,4,5-trifluoro-6-nitrobenzene-1,3-diamine 18-crown-6 2:1 cocrystal
• Formula: C24 H32 F6 N6 O10
• Calculated formula: C24 H32 F6 N6 O10
• SMILES: Fc1c(N)c(N(=O)=O)c(F)c(F)c1N.O1CCOCCOCCOCCOCCOCC1.O=N(=O)c1c(N)c(F)c(N)c(F)c1F
• 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: 11.6265 ± 0.0004 Å
• b: 11.6941 ± 0.0006 Å
• c: 12.1146 ± 0.0006 Å
• α: 73.313 ± 0.002°
• β: 77.928 ± 0.001°
• γ: 80.047 ± 0.001°
• Cell volume: 1531.64 ± 0.12 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: 0.0658
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No