Information card for entry 2225173

Structure parameters

• Chemical name: Decaaqua-1κ^5^<i>O</i>,4κ^5^<i>O</i>-bis(μ-nitrilotriacetato)- 1:2κ^5^<i>O</i>:<i>N</i>,<i>O</i>',<i>O</i>'',<i>O</i>'''; 3:4κ^5^<i>N</i>,<i>O</i>,<i>O</i>',<i>O</i>'':<i>O</i>'''-μ-oxido- 2:3κ^2^<i>O</i>:<i>O</i>-diperoxido- 2κ^2^<i>O</i>,<i>O</i>';3κ^2^<i>O</i>,<i>O</i>'-1,4-dicopper(II)- 2,3-dititanium(IV) heptahydrate
• Formula: C12 H46 Cu2 N2 O34 Ti2
• Calculated formula: C12 H46 Cu2 N2 O34 Ti2
• SMILES: C1(=O)C[N]23CC(=O)O[Ti]43(O1)([O]=C(C2)O[Cu]([OH2])([OH2])([OH2])([OH2])[OH2])(O[Ti]1235([N](CC(=O)O1)(CC(=O)O2)CC(=[O]3)O[Cu]([OH2])([OH2])([OH2])([OH2])[OH2])OO5)OO4.O.O.O.O.O.O.O
• Title of publication: Decaaqua-1κ^5^<i>O</i>,4κ^5^<i>O</i>-bis(μ-nitrilotriacetato)-1:2κ^5^<i>O</i>:<i>N</i>,<i>O</i>',<i>O</i>'',<i>O</i>''';3:4κ^5^<i>N</i>,<i>O</i>,<i>O</i>',<i>O</i>'':<i>O</i>'''-μ-oxido-2:3κ^2^<i>O</i>:<i>O</i>-diperoxido-2κ^2^<i>O</i>,<i>O</i>';3κ^2^<i>O</i>,<i>O</i>'-1,4-dicopper(II)-2,3-dititanium(IV) heptahydrate
• Authors of publication: Xie, Xiao-Hua; Wang, Bai-Mu; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: m271 - m272
• a: 14.9312 ± 0.001 Å
• b: 13.2892 ± 0.0009 Å
• c: 17.4449 ± 0.001 Å
• α: 90°
• β: 100.825 ± 0.002°
• γ: 90°
• Cell volume: 3399.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.032
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes