Information card for entry 7249097

Structure parameters

• Chemical name: Co-crystal of 2,4-diaminotrifluoronitrobenzene and 15-crown-5, 2:1
• Formula: C22 H28 F6 N6 O9
• Calculated formula: C22 H28 F6 N6 O9
• 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: 11.5203 ± 0.0014 Å
• b: 11.5359 ± 0.0015 Å
• c: 11.8617 ± 0.0017 Å
• α: 106.975 ± 0.005°
• β: 108.55 ± 0.004°
• γ: 90.001 ± 0.005°
• Cell volume: 1421.9 ± 0.3 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: 0.1015
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.171
• Weighted residual factors for all reflections included in the refinement: 0.201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No