Information card for entry 7026770

Structure parameters

• Formula: C12 H24 Ca Cl2 O12 S2
• Calculated formula: C12 H24 Ca Cl2 O12 S2
• SMILES: C1C[S]2CC[O]3CC[O]4CC[S]5CC[O]6CC[O]1[Ca]23456(OCl(=O)(=O)=O)OCl(=O)(=O)=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: 10.9749 ± 0.0007 Å
• b: 12.3579 ± 0.0008 Å
• c: 15.5092 ± 0.001 Å
• α: 90°
• β: 91.107 ± 0.001°
• γ: 90°
• Cell volume: 2103.1 ± 0.2 ų
• Cell temperature: 166 ± 2 K
• Ambient diffraction temperature: 166 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No