Information card for entry 7026776

Structure parameters

• Formula: C24 H48 Cd3 N6 O26 S4
• Calculated formula: C24 H48 Cd3 N6 O26 S4
• SMILES: C1COCC[O]2CC[S]3[Cd]4562(ON(=[O]4)=O)[S]1CC[O]6CC[O]5CC3.N1(=[O][Cd]234(O1)([O]=N(=O)O2)(ON(=[O]3)=O)ON(=O)=[O]4)=O.C1COCC[O]2CC[S]3CC[O]4CC[O]5CC[S]1[Cd]12345ON(=[O]1)=O
• 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: 15.887 ± 0.005 Å
• b: 26.686 ± 0.009 Å
• c: 10.632 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4508 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No