Information card for entry 7039327

Structure parameters

• Formula: C12 H9 N5
• Calculated formula: C12 H9 N5
• Title of publication: Synthesis and structural studies of 1,4-di(2-pyridyl)-1,2,3-triazole and its transition metal complexes; a versatile and subtly unsymmetric ligand.
• Authors of publication: McCarney, Eoin P.; Hawes, Chris S.; Blasco, Salvador; Gunnlaugsson, Thorfinnur
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 25
• Pages of publication: 10209 - 10221
• a: 4.4318 ± 0.0002 Å
• b: 20.9733 ± 0.0008 Å
• c: 11.292 ± 0.0004 Å
• α: 90°
• β: 96.678 ± 0.002°
• γ: 90°
• Cell volume: 1042.46 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.97 K
• Number of distinct elements: 3
• 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: 0.0878
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No