Information card for entry 4512065

Structure parameters

• Formula: C44 H52 Cd3.5 I9 K2 O8 S2
• Calculated formula: C44 H52 Cd3.5 I9 K2 O8 S2
• Title of publication: Homonuclear and Heteronuclear Complexes of Calix[4]-bis-monothiacrown-5 with Oligomer and Polymer Structures
• Authors of publication: Park, In-Hyeok; Kim, Ja-Yeon; Kim, Kihwan; Lee, Shim Sung
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 6012
• a: 62.113 ± 0.006 Å
• b: 14.037 ± 0.0012 Å
• c: 14.5232 ± 0.0013 Å
• α: 90°
• β: 92.444 ± 0.008°
• γ: 90°
• Cell volume: 12651 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.1288
• Residual factor for significantly intense reflections: 0.1131
• Weighted residual factors for significantly intense reflections: 0.327
• Weighted residual factors for all reflections included in the refinement: 0.3434
• 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: Yes
• Has Fobs: No