Information card for entry 7208764

Structure parameters

• Formula: C10 H11 F N4 O
• Calculated formula: C10 H11 F N4 O
• SMILES: Fc1ccc(Nn2nnc(CO)c2C)cc1
• Title of publication: The differing influence of halides upon supramolecular aggregation through C‒X⋯π interactions in the crystal structures of (5-methyl-1-(4-X-arylamino)-1H-1,2,3-triazol-4-yl)methanol derivatives, X = H, F and Cl
• Authors of publication: Jordão, Alessandro K.; Ferreira, Vitor F.; Cunha, Anna C.; Wardell, James L.; Wardell, Solange M. S. V.; Tiekink, Edward R. T.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 6534
• a: 13.4975 ± 0.0006 Å
• b: 6.642 ± 0.0002 Å
• c: 13.5534 ± 0.0006 Å
• α: 90°
• β: 118.641 ± 0.002°
• γ: 90°
• Cell volume: 1066.39 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0672
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No