Information card for entry 2203761

Structure parameters

• Formula: C17 H30 Cu2 N2 O15
• Calculated formula: C17 H30 Cu2 N2 O15
• SMILES: [Cu]123([N](Cc4cc(C)cc5c4[O]1[Cu]14([N](C5)(CC(=O)O1)CC(=O)O4)[OH2])(CC(=[O]3)O)CC(=O)O2)[OH2].O.O.O.O
• Title of publication: Redetermination of [HCu~2~{(CH~3~HXTA)(H)}(H~2~O)~2~]·4H~2~O [CH~3~HXTA = <i>N,N</i>'-(2-hydroxy-5-methyl-1,3-xylylene)bis(<i>N</i>-carboxymethylglycine)]
• Authors of publication: Meng, Bianhong; Huang, Shuping; Gao, Fei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: m797 - m799
• a: 15.0895 ± 0.0018 Å
• b: 10.8217 ± 0.0013 Å
• c: 15.2048 ± 0.0018 Å
• α: 90°
• β: 104.705 ± 0.002°
• γ: 90°
• Cell volume: 2401.5 ± 0.5 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0362
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes