Information card for entry 7054561

Structure parameters

• Formula: C8 H6.5 N5 O1.75
• Calculated formula: C8 H6.5 N5 O1.75
• SMILES: c1nn2c(n1)nnc1c2cc(O)cc1.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: 26.008 ± 0.003 Å
• b: 6.836 ± 0.0008 Å
• c: 22.709 ± 0.003 Å
• α: 90°
• β: 123.384 ± 0.002°
• γ: 90°
• Cell volume: 3371.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No