Information card for entry 7123043

Structure parameters

• Chemical name: NJU-Bai51a(CO2)
• Formula: C29 H8 Br4 N10 O17 Sc3
• Calculated formula: C29 H8 Br4 N10 O17 Sc3
• Title of publication: Constructing and finely tuning CO2 traps of stable and various-pores-containing MOFs towards highly selective CO2 capture
• Authors of publication: Song, Xiaohui; Zhang, Mingxing; Duan, Jingui; Bai, Junfeng
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 17.5036 ± 0.0009 Å
• b: 17.5036 ± 0.0009 Å
• c: 22.463 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6882.1 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 136
• Hermann-Mauguin space group symbol: P 42/m n m
• Hall space group symbol: -P 4n 2n
• Residual factor for all reflections: 0.2401
• Residual factor for significantly intense reflections: 0.1166
• Weighted residual factors for significantly intense reflections: 0.3252
• Weighted residual factors for all reflections included in the refinement: 0.4334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.297
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No