Information card for entry 7249099

Structure parameters

• Chemical name: Co-crystal of 2,4-diaminotrifluoronitrobenzene and 12-crown-4, 2:1
• Formula: C20 H24 F6 N6 O8
• Calculated formula: C20 H24 F6 N6 O8
• 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: 15.4617 ± 0.0018 Å
• b: 21.673 ± 0.003 Å
• c: 7.3234 ± 0.0008 Å
• α: 90°
• β: 90.584 ± 0.005°
• γ: 90°
• Cell volume: 2454 ± 0.5 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: 0.1992
• Residual factor for significantly intense reflections: 0.1404
• Weighted residual factors for significantly intense reflections: 0.4282
• Weighted residual factors for all reflections included in the refinement: 0.4467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.363
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No