Information card for entry 7242982

Structure parameters

• Chemical name: 2,6-diamino-4-chloro-3,5-difluorobenzonitrile and 18-crown-6, 1:1 co-crystal
• Formula: C19 H28 Cl F2 N3 O6
• Calculated formula: C19 H28 Cl F2 N3 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: 7.3003 ± 0.0011 Å
• b: 9.7706 ± 0.0014 Å
• c: 16.622 ± 0.002 Å
• α: 89.928 ± 0.005°
• β: 89.964 ± 0.005°
• γ: 75.875 ± 0.004°
• Cell volume: 1149.8 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No