Information card for entry 1512974

Structure parameters

• Formula: C45 H41 Cl Cu3 N7 O18
• Calculated formula: C45 H41 Cl Cu3 N7 O18
• SMILES: c12ccccc1C(C)=[N]1CC[N](C)(C)[Cu]341[O]2[Cu]1([O]=C(c2c(cccc2)N(=O)=O)O3)([O]2[Cu]3([N](=C(c5c2cccc5)C)CC[N]3(C)C)[O]=C(c2c(cccc2)N(=O)=O)O1)[O]=C(c1c(cccc1)N(=O)=O)O4.Cl(=O)(=O)(=O)[O-]
• Title of publication: Synthesis and structure of mono-, di- and tri-nuclear copper(II) benzoate complexes with a tridentate N2O donor Schiff base ligand
• Authors of publication: Pallab Bhowmik; Shouvik Chattopadhyay; Ashutosh Ghosh
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 396
• Pages of publication: 66 - 71
• a: 14.0418 ± 0.0004 Å
• b: 25.1942 ± 0.0006 Å
• c: 13.883 ± 0.0003 Å
• α: 90°
• β: 95.696 ± 0.001°
• γ: 90°
• Cell volume: 4887.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No