Information card for entry 7026773

Structure parameters

• Formula: C26 H34 Cl2 Cu N2 O12 S2
• Calculated formula: C26 H34 Cl2 Cu N2 O12 S2
• SMILES: [Cu]123([S]4CC[O]3CC[O]2CC[S]1CCOCCOCC4)(OCl(=O)(=O)=O)OCl(=O)(=O)=O.N#Cc1ccccc1.N#Cc1ccccc1
• Title of publication: Preparation and characterisation of divalent hard and soft metal (M = Ca, Co, Cu, Zn, Cd, Hg and Pb) complexes of 1,10-dithia-18-crown-6: structural versatility.
• Authors of publication: Park, In-Hyeok; Park, Ki-Min; Lee, Shim Sung
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 40
• Pages of publication: 9696 - 9704
• a: 24.822 ± 0.005 Å
• b: 7.967 ± 0.0017 Å
• c: 16.866 ± 0.003 Å
• α: 90°
• β: 101.299 ± 0.008°
• γ: 90°
• Cell volume: 3270.7 ± 1.1 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 2 K
• Number of distinct elements: 7
• 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: 0.0812
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No