Information card for entry 1515341

Structure parameters

• Formula: C14 H12 N4
• Calculated formula: C14 H12 N4
• SMILES: n1ccccc1c1nnn(c1)c1ccc(cc1)C
• Title of publication: Palladium-containing polymers via a combination of RAFT and triazole chemistry
• Authors of publication: Lang, Christiane; Kiefer, Claude; Lejeune, Elise; Goldmann, Anja S.; Breher, Frank; Roesky, Peter W.; Barner-Kowollik, Christopher
• Journal of publication: Polymer Chemistry
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 9
• Pages of publication: 2413
• a: 5.8594 ± 0.0012 Å
• b: 19.801 ± 0.004 Å
• c: 10.253 ± 0.002 Å
• α: 90°
• β: 97.18 ± 0.03°
• γ: 90°
• Cell volume: 1180.2 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0945
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No