Information card for entry 7118455

Structure parameters

• Formula: C15 H13 N3
• Calculated formula: C15 H13 N3
• SMILES: c1(ccccc1)c1cn(Cc2ccccc2)nn1
• Title of publication: Porphyrin-based mixed-valent Ag(I)/Ag(II) and Cu(I)/Cu(II) networks as efficient heterogeneous catalysts for the azide-alkyne "click" reaction and promising oxidation of ethylbenzene
• Authors of publication: Jiang, Wei; Yang, Jin; Liu, Ying-Ying; Ma, Jian-Fang
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1373 - 1376
• a: 7.982 ± 0.0012 Å
• b: 5.766 ± 0.002 Å
• c: 13.788 ± 0.002 Å
• α: 90°
• β: 100.341 ± 0.002°
• γ: 90°
• Cell volume: 624.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No