Information card for entry 4315722

Structure parameters

• Formula: C14 H12 N4
• Calculated formula: C14 H12 N4
• SMILES: n1(nnc(c1)c1ccccc1)Cc1ncccc1
• Title of publication: Click-Triazole N2 Coordination to Transition-Metal Ions Is Assisted by a Pendant Pyridine Substituent
• Authors of publication: Damijana Urankar; Balazs Pinter; Andrej Pevec; Frank De Proft; Iztok Turel; Janez Košmrlj
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4820 - 4829
• a: 5.5208 ± 0.0003 Å
• b: 11.2278 ± 0.0006 Å
• c: 19.4945 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1208.39 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P 21 n b
• Hall space group symbol: P -2bc 2a
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No