Information card for entry 7242978

Structure parameters

• Common name: 2,4-diamino-3,5,6-trifluorobenzonitrile‒18-crown-6 ether (2:1)
• Chemical name: 2,4-diamino-3,5,6-trifluorobenzonitrile‒18-crown-6 ether (2:1)
• Formula: C26 H32 F6 N6 O6
• Calculated formula: C26 F6 N6 O6
• Title of publication: Co-crystals of polyhalogenated diaminobenzonitriles with 18-crown-6: effect of fluorine on the stoichiometry and supramolecular structure
• Authors of publication: Vaganova, Tamara A.; Gatilov, Yurij V.; Malykhin, Sergey E.; Pishchur, Denis P.; Sukhov, Maxim; Zakharov, Boris A.; Boldyreva, Elena V.; Malykhin, Evgenij V.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 27
• Pages of publication: 4767 - 4781
• a: 9.295 ± 0.005 Å
• b: 14.527 ± 0.005 Å
• c: 11.722 ± 0.005 Å
• α: 90°
• β: 109.33 ± 0.06°
• γ: 90°
• Cell volume: 1493.6 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.4752
• Residual factor for significantly intense reflections: 0.4081
• Weighted residual factors for significantly intense reflections: 0.7372
• Weighted residual factors for all reflections included in the refinement: 0.7727
• Goodness-of-fit parameter for all reflections included in the refinement: 2.392
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No