Information card for entry 1563037

Structure parameters

• Formula: C21 H32 Cd N18 O15
• Calculated formula: C21 H34 Cd N18 O15
• SMILES: [Cd]1([OH2])([OH2])([O]=C(O1)Cn1nnc(c2nccnc2)n1)([OH2])([OH2])([OH2])(OC(=O)Cn1nc(nn1)c1nccnc1)[OH2].n1n(nnc1c1nccnc1)CC(=O)O.O.O.O
• Title of publication: A set of new transition metal-based coordination complexes dependent upon Hpztza ligand (Hpztza=2-(5-(pyrazin-2-yl)-2H-tetrazol-2-yl) acetic acid)
• Authors of publication: Yang, Jie; Shen, Lei; Yang, Gao-Wen; Li, Qiao-Yun; Shen, Wei; Jin, Jian-Ning; Zhao, Jing-Jing; Dai, Jian
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2012
• Journal volume: 186
• Pages of publication: 124 - 133
• a: 10.562 ± 0.002 Å
• b: 23.497 ± 0.005 Å
• c: 14.431 ± 0.003 Å
• α: 90°
• β: 105.89 ± 0.03°
• γ: 90°
• Cell volume: 3444.6 ± 1.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0912
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1969
• Weighted residual factors for all reflections included in the refinement: 0.2098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No