Information card for entry 4023129

Structure parameters

• Formula: C16 H15 N7
• Calculated formula: C16 H15 N7
• SMILES: n1(nccc1)C(n1nccc1)(n1nccc1)c1c(N)cccc1
• Title of publication: A Practical Synthesis of Tris(pyrazolyl)methylaryls
• Authors of publication: Brendan J. Liddle; James R. Gardinier
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 9794 - 9797
• a: 8.4381 ± 0.0001 Å
• b: 11.6736 ± 0.0001 Å
• c: 15.5291 ± 0.0002 Å
• α: 90°
• β: 102.655 ± 0.001°
• γ: 90°
• Cell volume: 1492.5 ± 0.03 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: 0.0301
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No