Information card for entry 4512060

Structure parameters

• Formula: C49 H54 Cl2 Hg2 N4 O8 S6
• Calculated formula: C49 H54 Cl2 Hg2 N4 O8 S6
• 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: 30.8857 ± 0.0012 Å
• b: 16.9408 ± 0.0007 Å
• c: 10.3607 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5421 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No