Information card for entry 7124087

Structure parameters

• Formula: C24 H96 Cu7 N24 Na0 O54 Ta12
• Calculated formula: C24 H96 Cu7 N24 O54 Ta12
• SMILES: C1C[NH2][Cu]2([NH2]1)[NH2]CC[NH2]2.C1C[NH2][Cu]2([NH2]CC[NH2]2)[NH2]1.C1[NH2][Cu]234([O]5[Ta]678(=O)[O]9%10%11%12[Ta]%13%14(O[Ta]%15%16%10(O[Ta]5%12(O[Ta]%11(O%15)(=O)(O6)O%14)([O]2[Ta]9(O%16)(=[O][Cu]256([NH2]CC[NH2]2)[O]2[Ta]9%10%11(=O)[O]%12%14%15%16[Ta]%17%18(=O)([O]5%11)O[Ta]5%12(=O)(O9)O[Ta]9%14(=O)(O[Ta]2%16(=[O]3)(O[Ta]%15(=O)(O%10)(O9)O5)[O]6%18)O%17)([O]48)O%13)=O)=O)(=O)O7)[NH2]C1.C1C[NH2][Cu]2([NH2]1)[NH2]CC[NH2]2.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[NH2]1CC[NH2][Cu]21[NH2]CC[NH2]2.O.C1C[NH2][Cu]2([NH2]1)[NH2]CC[NH2]2
• Title of publication: Inorganic-Organic Hybrid High-dimensional Polyoxotantalates and Their Structural Transformations Triggered by Water
• Authors of publication: Li, Zhong; Zhang, Jing; Lin, Li-Dan; Liu, Jin-Hua; Li, Xin-Xiong; Zheng, Shou-Tian
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 10.4 ± 0.0012 Å
• b: 14.4623 ± 0.0017 Å
• c: 30.3 ± 0.004 Å
• α: 90°
• β: 97.551 ± 0.002°
• γ: 90°
• Cell volume: 4517.8 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0995
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No