Information card for entry 4337590

Structure parameters

• Formula: C18 H13 N4
• Calculated formula: C18 H13 N4
• SMILES: n1c(cccc1)C1=NN(c2ccccc2[N]1)c1ccccc1
• Title of publication: 1-Phenyl-3-(pyrid-2-yl)benzo[e][1,2,4]triazinyl: the first "Blatter radical" for coordination chemistry.
• Authors of publication: Morgan, Ian S.; Peuronen, Anssi; Hänninen, Mikko M; Reed, Robert W.; Clérac, Rodolphe; Tuononen, Heikki M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 33 - 35
• a: 8.869 ± 0.0004 Å
• b: 10.0658 ± 0.0004 Å
• c: 15.5522 ± 0.0006 Å
• α: 90°
• β: 95.733 ± 0.004°
• γ: 90°
• Cell volume: 1381.46 ± 0.1 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 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: 0.0442
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No