Information card for entry 7242975

Structure parameters

• Common name: 2,4-diamino-3,5,6-trifluorobenzonitrile‒18-crown-6 ether (4:3)
• Chemical name: 2,4-diamino-3,5,6-trifluorobenzonitrile‒18-crown-6 ether (4:3)
• Formula: C64 H88 F12 N12 O18
• Calculated formula: C64 H88 F12 N12 O18
• 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: 11.7416 ± 0.0007 Å
• b: 12.0658 ± 0.001 Å
• c: 15.0919 ± 0.001 Å
• α: 113.393 ± 0.007°
• β: 98.517 ± 0.005°
• γ: 103.527 ± 0.006°
• Cell volume: 1837 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0829
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 0.846
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No