Information card for entry 7246688

Structure parameters

• Chemical name: 4-fluoro-6-nitrobenzene-1,3-diamine
• Formula: C6 H6 F N3 O2
• Calculated formula: C6 H6 F N3 O2
• SMILES: Fc1c(N)cc(N)c(N(=O)=O)c1
• Title of publication: How does the combination of the nitro group and fluorine atoms affect the (co)crystallization behaviour of arylenediamines?
• Authors of publication: Vaganova, Tamara A.; Gatilov, Yurij V.; Kryuchkova, Natalia A.; Pishchur, Denis P.; Zhukovets, Anastasia A.; Malykhin, Evgenij V.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 22
• Pages of publication: 3284 - 3298
• a: 4.5277 ± 0.0002 Å
• b: 11.3347 ± 0.0006 Å
• c: 13.835 ± 0.0007 Å
• α: 90°
• β: 93.899 ± 0.0017°
• γ: 90°
• Cell volume: 708.37 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No