Information card for entry 2204204

Structure parameters

• Chemical name: Triaqua{μ-2-[N,N-bis(carboxylatomethyl)aminomethyl]-6-[N-(carboxylatomethyl)- N-(carboxymethyl)aminomethyl]-4-nitrophenolato}dicopper(II) trihydrate
• Formula: C16 H27 Cu2 N3 O17
• Calculated formula: C16 H27 Cu2 N3 O17
• SMILES: [Cu]123([N](Cc4c5[O]1[Cu]16([N](Cc5cc(N(=O)=O)c4)(CC(=O)O1)CC(=O)O6)([OH2])[OH2])(CC(=O)O2)CC(=[O]3)O)[OH2].O.O.O
• Title of publication: Triaqua{μ-2-[<i>N</i>,<i>N</i>-bis(carboxylatomethyl)aminomethyl]-6-[<i>N</i>-(carboxylatomethyl)-<i>N</i>-(carboxymethyl)aminomethyl]-4-nitrophenolato}dicopper(II) trihydrate
• Authors of publication: Jiang, Xiao-Ming; Meng, Bian-Hong; Zhang, Zhi-Gang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: m1251 - m1253
• a: 15.137 ± 0.004 Å
• b: 10.787 ± 0.003 Å
• c: 15.24 ± 0.004 Å
• α: 90°
• β: 104.936 ± 0.003°
• γ: 90°
• Cell volume: 2404.4 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes