Information card for entry 4338439

Structure parameters

• Formula: C12 H10 N4
• Calculated formula: C12 H10 N4
• SMILES: n12c(c3nc(ccc3)C)nnc1cccc2
• Title of publication: [1,2,4]Triazolo[4,3-a]Pyridines as Bridging Ligands-Magnetism of Azole-Bridged Dinuclear Copper(II) Complexes Influenced by the Trigonal Distortion Parameter τ.
• Authors of publication: Kaase, Dominic; Gotzmann, Carla; Rein, Stephan; Lan, Yanhua; Kacprzak, Sylwia; Klingele, Julia
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 5546 - 5555
• a: 7.0841 ± 0.0002 Å
• b: 11.6391 ± 0.0004 Å
• c: 12.3534 ± 0.0004 Å
• α: 90°
• β: 96.41 ± 0.001°
• γ: 90°
• Cell volume: 1012.2 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0607
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No