Information card for entry 2205608

Structure parameters

• Chemical name: μ-[2,8-Dimethyl-5,11-bis(dimethylethyleneamine)-1,4,5,6,7,10,11,12- octahydroimidazo[4,5-h]imidazo[4,5-c][1,6]diazecine]bis[aquasulfatocopper(II)] hexahydrate
• Formula: C20 H52 Cu2 N8 O16 S2
• Calculated formula: C20 H52 Cu2 N8 O16 S2
• SMILES: c1([nH]c2c3C[N]4([Cu]([n]13)(OS(=O)(=O)[O-])([N](CC4)(C)C)[OH2])Cc1c3C[N]4(CC[N](C)(C)[Cu]4([n]3c([nH]1)C)([OH2])OS(=O)(=O)[O-])C2)C.O.O.O.O.O.O
• Title of publication: [μ-5,11-Bis(dimethylethyleneamino)-2,8-dimethyl-1,4,5,6,7,10,11,12-octahydroimidazo[4,5-<i>h</i>]imidazo[4,5-<i>c</i>][1,6]diazecine]bis[aquasulfatocopper(II)] hexahydrate: a dinuclear copper sulfate complex based on a diazecine ligand
• Authors of publication: Gasque, Laura; Mijangos, Edgar; Ortiz-Frade, Luis
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: m673 - m676
• a: 6.902 ± 0.002 Å
• b: 9.036 ± 0.002 Å
• c: 15.164 ± 0.004 Å
• α: 103.6 ± 0.01°
• β: 93.36 ± 0.01°
• γ: 108.75 ± 0.01°
• Cell volume: 861.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1276
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes