Information card for entry 4337638

Structure parameters

• Formula: C162 H218 Co4 N6 Na4 O52 S12
• Calculated formula: C159 H198 Co4 N6 Na4.02 O52 S12
• Title of publication: Geometric Change of a Thiacalix[4]arene Supramolecular Gel with Volatile Gases and Its Chromogenic Detection for Rapid Analysis.
• Authors of publication: Kim, Ka Young; Park, Sunhong; Jung, Sung Ho; Lee, Shim Sung; Park, Ki-Min; Shinkai, Seiji; Jung, Jong Hwa
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 3004 - 3011
• a: 27.236 ± 0.003 Å
• b: 27.236 ± 0.003 Å
• c: 27.236 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 20204 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 220
• Hermann-Mauguin space group symbol: I -4 3 d
• Hall space group symbol: I -4bd 2c 3
• Residual factor for all reflections: 0.1478
• Residual factor for significantly intense reflections: 0.0918
• Weighted residual factors for significantly intense reflections: 0.2444
• Weighted residual factors for all reflections included in the refinement: 0.3012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No