Information card for entry 7054565

Structure parameters

• Formula: C9 H8 N5 O1.5
• Calculated formula: C9 H8 N5 O1.5
• SMILES: n12nc(nc2nnc2c1cc(cc2)O)C.O
• Title of publication: M2+and Ln3±catalyzed synthesis of a [1,2,4]triazine core via intramolecular C–H/N–H functionalization and C–N bond formation (M = Mn, Zn, Cd; Ln = Dy, Tb)
• Authors of publication: Chen, Wen-Bin; Li, Zhi-Xin; Yu, Xin-Wei; Yang, Meng; Qiu, Yan-Xuan; Dong, Wen
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 2
• Pages of publication: 1222
• a: 6.8792 ± 0.0011 Å
• b: 20.841 ± 0.003 Å
• c: 13.359 ± 0.003 Å
• α: 90°
• β: 103.471 ± 0.012°
• γ: 90°
• Cell volume: 1862.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1283
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No