Information card for entry 7002605

Structure parameters

• Formula: C13 H10 N4
• Calculated formula: C13 H10 N4
• SMILES: n1ccccc1c1nnn(c1)c1ccccc1
• Title of publication: New 1,2,3-triazole ligands through click reactions and their palladium and platinum complexes
• Authors of publication: Schweinfurth, David; Pattacini, Roberto; Strobel, Sabine; Sarkar, Biprajit
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 42
• Pages of publication: 9291
• a: 5.7757 ± 0.0002 Å
• b: 19.3231 ± 0.0006 Å
• c: 9.7917 ± 0.0002 Å
• α: 90°
• β: 99.295 ± 0.002°
• γ: 90°
• Cell volume: 1078.45 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No