Information card for entry 7208765

Structure parameters

• Formula: C10 H11 Cl N4 O
• Calculated formula: C10 H11 Cl N4 O
• SMILES: Clc1ccc(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: 13.4984 ± 0.0008 Å
• b: 6.6361 ± 0.0004 Å
• c: 14.0835 ± 0.0005 Å
• α: 90°
• β: 118.38 ± 0.003°
• γ: 90°
• Cell volume: 1109.93 ± 0.11 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No