Information card for entry 2214656

Structure parameters

• Chemical name: catena-Poly[[[diaquacadmium(II)]-bis[μ-4-<i>tert</i>-butyl-2,6-bis(1,2,4- triazol-1-ylmethyl)phenol]] dinitrate dihydrate]
• Formula: C32 H48 Cd N14 O12
• Calculated formula: C32 H48 Cd N14 O12
• SMILES: [Cd]1([OH2])([OH2])[n]2cnn(c2)Cc2c(O)c(cc(c2)C(C)(C)C)Cn2nc[n](c2)[Cd]([OH2])([OH2])([n]2cn(nc2)Cc2c(O)c(cc(c2)C(C)(C)C)Cn2ncnc2)([n]2cn(nc2)Cc2c(O)c(cc(c2)C(C)(C)C)Cn2ncnc2)[n]2cn(nc2)Cc2c(O)c(cc(c2)C(C)(C)C)Cn2nc[n]1c2.O.O=N(=O)[O-].O.O=N(=O)[O-].O.O=N(=O)[O-].O.O=N(=O)[O-]
• Title of publication: <i>catena</i>-Poly[[[diaquacadmium(II)]-bis[μ-4-<i>tert</i>-butyl-2,6-bis(1,2,4-triazol-1-ylmethyl)phenol]] dinitrate dihydrate]
• Authors of publication: Chu, Zhao-Lian; Xu, Gang; Huang, Wei; Gou, Shao-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: m2155 - m2156
• a: 11.96 ± 0.004 Å
• b: 9.448 ± 0.003 Å
• c: 18.756 ± 0.006 Å
• α: 90°
• β: 108.592 ± 0.004°
• γ: 90°
• Cell volume: 2008.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes