Information card for entry 4335907

Structure parameters

• Formula: C45 H54 Cd2 Cl2 I6 K2 O8 S2
• Calculated formula: C45 H54 Cd2 Cl2 I6 K2 O8 S2
• SMILES: [Cd]1(I)(I)[I][Cd]([I]1)(I)I.[K]123[O]4CC[O]1CCSCC[O]2CC[O]3c1c2cccc1Cc1c3[O]5[K]67[O](c8c(Cc9cccc(Cc3ccc1)c49)cccc8C2)CC[O]6CCSCC[O]7CC5.C(Cl)Cl
• Title of publication: Hard and Soft Metal Complexes of Calix[4]-bis-monothiacrown-5: X-ray and NMR Studies of Discrete Homodinuclear Complexes and a Heteromultinuclear Network
• Authors of publication: Ja-Yeon Kim; In-Hyeok Park; Jai Young Lee; Joon-Hwa Lee; Ki-Min Park; Shim Sung Lee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10176 - 10182
• a: 26.2226 ± 0.0018 Å
• b: 14.8423 ± 0.0011 Å
• c: 30.408 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11834.9 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0914
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No