Information card for entry 7249100

Structure parameters

• Chemical name: Co-crystal of 2,4-diaminotrifluoropyridine and 12-crown-4, 2:1
• Formula: C18 H24 F6 N6 O4
• Calculated formula: C18 H24 F6 N6 O4
• Title of publication: Competition of intermolecular interactions in the self-assembly of co-crystals of trifluoro-meta-arylenediamines (benzene, nitrobenzene, pyridine) with 12-, 15-, and 18-membered crown ethers
• Authors of publication: Vaganova, Tamara; Gatilov, Yurij; Kryuchkova, Natalia; Pishchur, Denis; Malykhin, Evgenij
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 34
• Pages of publication: 4602 - 4616
• a: 5.7104 ± 0.0002 Å
• b: 9.502 ± 0.0004 Å
• c: 10.2481 ± 0.0005 Å
• α: 88.963 ± 0.002°
• β: 87.032 ± 0.002°
• γ: 81.176 ± 0.002°
• Cell volume: 548.72 ± 0.04 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: 0.0458
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No