Information card for entry 7043309

Structure parameters

• Common name: Cu-TCS
• Chemical name: Cu2TCS(4,4?-bipy)
• Formula: C38 H26 Cu2 N2 O9 Si
• Calculated formula: C38 H26.08 Cu2 N2 O9 Si
• Title of publication: Theoretical and experimental studies on three water-stable, isostructural, paddlewheel based semiconducting metal‒organic frameworks
• Authors of publication: Yang, Xiaowei; Zhang, Yuan; Li, Feng; Guo, Tiantian; Wu, Yong; Jin, Fengyan; Fang, Min; Lan, Yaqian; Li, Yafei; Zhou, Yong; Zou, Zhigang
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 9.7078 ± 0.0003 Å
• b: 9.7078 ± 0.0003 Å
• c: 21.7592 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2050.62 ± 0.17 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 132
• Hermann-Mauguin space group symbol: P 42/m c m
• Hall space group symbol: -P 4c 2c
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No