Information card for entry 7246685

Structure parameters

• Chemical name: 2,4-difluoro-6-nitrobenzene-1,3-diamine 18-crown-6 2:1 cocrystal
• Formula: C24 H34 F4 N6 O10
• Calculated formula: C24 H34 F4 N6 O10
• SMILES: Fc1c(N)c(N(=O)=O)cc(F)c1N.Fc1c(N)c(N(=O)=O)cc(F)c1N.O1CCOCCOCCOCCOCCOCC1
• 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: 11.4494 ± 0.0006 Å
• b: 11.7343 ± 0.0006 Å
• c: 12.2027 ± 0.0006 Å
• α: 73.603 ± 0.002°
• β: 77.788 ± 0.002°
• γ: 79.85 ± 0.002°
• Cell volume: 1525.26 ± 0.14 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0674
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No