Information card for entry 7242981

Structure parameters

• Chemical name: 2,4-diamino-3,5-difluorobenzonitrile
• Formula: C7 H5 F2 N3
• Calculated formula: C7 H5 F2 N3
• SMILES: Fc1c(c(cc(F)c1N)C#N)N
• 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: 7.1619 ± 0.0005 Å
• b: 7.5769 ± 0.0006 Å
• c: 7.6716 ± 0.0005 Å
• α: 107.27 ± 0.004°
• β: 100.818 ± 0.003°
• γ: 107.844 ± 0.003°
• Cell volume: 360.19 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No