Information card for entry 7712335

Structure parameters

• Formula: C48 H56 Ca N4 O17 Ti
• Calculated formula: C36 H25.308 Ca O11.654 Ti
• Title of publication: A robust and porous titanium metal-organic framework for gas adsorption, CO₂ capture and conversion.
• Authors of publication: Pan, Xuze; Si, Xuezhen; Zhang, Xiaoying; Yao, Qingxia; Li, Yunwu; Duan, Wenzeng; Qiu, Yi; Su, Jie; Huang, Xianqiang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3896 - 3906
• a: 26.4097 ± 0.0002 Å
• b: 26.4097 ± 0.0002 Å
• c: 26.4097 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18420 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 204
• Hermann-Mauguin space group symbol: I m -3
• Hall space group symbol: -I 2 2 3
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.2013
• Weighted residual factors for all reflections included in the refinement: 0.2218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No