Information card for entry 2205064

Structure parameters

• Chemical name: [μ-2,8-Dimethyl-5,11-bis(dimethylaminoethyl)-1,4,5,6,7,10,11,12- octahydrodiimidazo[4,5-h;4,5-c][1,6]diazecine]bis[aquacopper(II)] diacetate hexahydrate
• Formula: C28 H64 Cu2 N8 O16
• Calculated formula: C28 H64 Cu2 N8 O16
• SMILES: c1([n]2c3C[N]4(CC[N](C)([Cu]24(OC(=O)C)[OH2])C)Cc2c4C[N]5(CC[N](C)(C)[Cu]5([n]4c([nH]2)C)([OH2])OC(=O)C)Cc3[nH]1)C.C(=O)([O-])C.O.O.O.C(=O)(C)[O-].O.O.O
• Title of publication: [μ-2,8-Dimethyl-5,11-bis(dimethylaminoethyl)-1,4,5,6,7,10,11,12-octahydrodiimidazo[4,5-<i>h</i>;4,5-<i>c</i>][1,6]diazecine]bis[aquacopper(II)] diacetate hexahydrate
• Authors of publication: Gasque, Laura; Olguín, Juan; Bernès, Sylvain
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: m274 - m276
• a: 23.562 ± 0.003 Å
• b: 6.5271 ± 0.0005 Å
• c: 28.881 ± 0.004 Å
• α: 90°
• β: 108.863 ± 0.01°
• γ: 90°
• Cell volume: 4203.1 ± 0.9 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 5
• 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: 0.0408
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes