Information card for entry 2018671

Structure parameters

• Chemical name: <i>trans</i>-bis(ethanol-κ<i>O</i>)tetrakis(1<i>H</i>-imidazole- κ<i>N</i>^3^)copper(II) bis[μ-<i>N</i>-(2-oxidobenzylidene)-D,L-glutamato]- κ^4^<i>O</i>^1^,<i>N</i>,<i>O</i>^2'^:<i>O</i>^2'^;\ κ^4^<i>O</i>^2'^:<i>O</i>^1^,<i>N</i>,<i>O</i>^2'^-bis[(1<i>H</i>-imidazole- κ<i>N</i>^3^)cuprate(II)]
• Formula: C46 H56 Cu3 N14 O12
• Calculated formula: C46 H56 Cu3 N14 O12
• SMILES: C1=[N]2[C@@H](CCC(=O)[O-])C(=O)O[Cu]32([O](c2c1cccc2)[Cu]12([N](=Cc4ccccc4[O]31)[C@H](CCC(=O)[O-])C(=O)O2)[n]1cc[nH]c1)[n]1cc[nH]c1.CCO.[Cu]([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1c[nH]cc1)[n]1c[nH]cc1.CCO
• Title of publication: X-ray and DFT studies of a mono- and binuclear copper(II) ionic compound containing a Schiff base
• Authors of publication: Langer, Vratislav; Mach, Pavol; Gyepesová, Dalma; Andrezálová, Lucia; Kohútová, Mária
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: m326 - m328
• a: 8.0275 ± 0.0001 Å
• b: 9.9401 ± 0.0001 Å
• c: 16.8444 ± 0.0001 Å
• α: 96.607 ± 0.001°
• β: 95.134 ± 0.001°
• γ: 96.394 ± 0.001°
• Cell volume: 1319.71 ± 0.02 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0367
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes