Information card for entry 7242979

Structure parameters

• Chemical name: 2,4-diamino-3,5,6-trifluorobenzonitrile hydrate
• Formula: C7 H4 F3 N3 O0.5
• Calculated formula: C7 H4 F3 N3 O0.5
• 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: 13.9801 ± 0.0016 Å
• b: 15.5918 ± 0.0017 Å
• c: 3.6651 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 798.9 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No