Information card for entry 4518080

Structure parameters

• Formula: C44 H22 In O8
• Calculated formula: C44 H22 In O8
• Title of publication: Tuning the Atrazine Binding Sites in an Indium-Based Flexible Metal-Organic Framework.
• Authors of publication: Chen, Yongwei; Zhang, Xuan; Chen, Haoyuan; Drout, Riki J.; Chen, Zhijie; Mian, Mohammad Rasel; Maldonado, Rodrigo R.; Ma, Kaikai; Wang, Xingjie; Xia, Qibin; Li, Zhong; Islamoglu, Timur; Snurr, Randall Q.; Farha, Omar K.
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2020
• a: 13.8385 ± 0.0016 Å
• b: 29.32 ± 0.003 Å
• c: 30.758 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12480 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 66
• Hermann-Mauguin space group symbol: C c c m
• Hall space group symbol: -C 2 2c
• Residual factor for all reflections: 0.0894
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.2502
• Weighted residual factors for all reflections included in the refinement: 0.2591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No