Information card for entry 7111064

Structure parameters

• Formula: C65 H65 Cl2 Cu2 N11 O11 S4
• Calculated formula: C65 H65 Cl2 Cu2 N11 O11 S4
• SMILES: [Cu]1234[Cu]56([n]7c(ccc8ccc9ccc([n]1c9c78)C=[N]2c1c(SC)cccc1)C=[N]5c1c(SC)cccc1)[n]1c(ccc2ccc5ccc([n]3c5c12)C=[N]4c1c(SC)cccc1)C=[N]6c1c(SC)cccc1.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Synthesis and structural characterisation of Fe(ii) and Cu(i) complexes of a new tetrafunctional N-donor ligand with dodecahedral or tetrahedral binding domains
• Authors of publication: Ameerunisha, Sardar; Schneider, Jörg; Meyer, Thomas; Henkel, Gerald; Zacharias, Panthapally S.; Bill, Eckhard
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 21
• Pages of publication: 2155
• a: 11.188 ± 0.003 Å
• b: 16.587 ± 0.004 Å
• c: 17.538 ± 0.004 Å
• α: 89.54 ± 0.02°
• β: 84.4 ± 0.02°
• γ: 87.11 ± 0.02°
• Cell volume: 3235 ± 1.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No