Information card for entry 2219370

Structure parameters

• Chemical name: [μ-2,8-Dimethyl-1,4,5,6,7,10,11,12-octahydrodiimidazo\[4,5-<i>h</i>;4',5'- <i>c</i>][1,6]diazecine-5,11-diacetato]bis[diaquanitratocopper(II)] trihydrate
• Formula: C16 H34 Cu2 N8 O17
• Calculated formula: C16 H34 Cu2 N8 O17
• SMILES: c1(C)[n]2c3c([nH]1)C[N]14Cc5c(C[N]6([Cu]2(OC(=O)C6)([OH2])[OH2])C3)[nH]c(C)[n]5[Cu]4(OC(=O)C1)([OH2])[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O
• Title of publication: [μ-2,8-Dimethyl-1,4,5,6,7,10,11,12-octahydrodiimidazo[4,5-<i>h</i>;4',5'-<i>c</i>][1,6]diazecine-5,11-diacetato]bis[diaquanitratocopper(II)] trihydrate
• Authors of publication: Luna-Ramírez, Karen S.; Bernès, Sylvain; Gasque, Laura
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: m1135 - m1136
• a: 7.7983 ± 0.0009 Å
• b: 8.7523 ± 0.0011 Å
• c: 22.509 ± 0.002 Å
• α: 91.802 ± 0.01°
• β: 93.479 ± 0.009°
• γ: 114.023 ± 0.011°
• Cell volume: 1398 ± 0.3 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes