Information card for entry 2017118

Structure parameters

• Chemical name: Bis[μ-hydrogen <i>N</i>-(2-oxidobenzylidene)-DL-glutamato]bis[(isoquinoline)copper(II)] ethanol disolvate
• Formula: C46 H48 Cu2 N4 O12
• Calculated formula: C46 H48 Cu2 N4 O12
• SMILES: O1C(=O)[C@H](CCC(=O)O)[N]2=Cc3ccccc3[O]3[Cu]12([n]1cc2ccccc2cc1)[O]1c2c(C=[N]4[Cu]31(OC(=O)[C@H]4CCC(=O)O)[n]1ccc3ccccc3c1)cccc2.CCO.CCO
• Title of publication: Dimeric (isoquinoline)(<i>N</i>-salicylidene-<small>D</small>,<small>L</small>-glutamato)copper(II) ethanol solvate
• Authors of publication: Langer, Vratislav; Gyepesová, Dalma; Kohútová, Mária; Valent, Aladár
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: m208 - m210
• a: 9.4211 ± 0.0016 Å
• b: 10.949 ± 0.003 Å
• c: 12.565 ± 0.003 Å
• α: 66.477 ± 0.005°
• β: 69.288 ± 0.003°
• γ: 69.139 ± 0.003°
• Cell volume: 1076.1 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0809
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1235
• 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