Information card for entry 7054564

Structure parameters

• Formula: C16 H16 Cd N10 O6
• Calculated formula: C16 H16 Cd N10 O6
• SMILES: c1nn2c([n]1[Cd]([OH2])([OH2])([n]1cnn3c1nnc1c3cc(cc1)[O-])([OH2])[OH2])nnc1c2cc([O-])cc1
• 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: 19.4542 ± 0.0007 Å
• b: 8.1626 ± 0.0003 Å
• c: 12.0696 ± 0.0005 Å
• α: 90°
• β: 94.203 ± 0.002°
• γ: 90°
• Cell volume: 1911.46 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.021
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No