Information card for entry 7105130

Structure parameters

• Formula: C17 H30 Cl2 Cu N2 S
• Calculated formula: C17 H30 Cl2 Cu N2 S
• SMILES: [Cu]12(Cl)(Cl)[S](C(C[N]2(CCC[N]1(C)C)C)C)CCc1ccccc1
• Title of publication: Thioether S-ligation in a side-on micro-eta2:eta2-peroxodicopperii complex.
• Authors of publication: Park, Ga Young; Lee, Yunho; Lee, Dong-Heon; Woertink, Julia S; Narducci Sarjeant, Amy A; Solomon, Edward I; Karlin, Kenneth D
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 46
• Journal issue: 1
• Pages of publication: 91 - 93
• a: 14.485 ± 0.0006 Å
• b: 9.3727 ± 0.0003 Å
• c: 16.0378 ± 0.0006 Å
• α: 90°
• β: 115.278 ± 0.005°
• γ: 90°
• Cell volume: 1968.86 ± 0.15 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No