Information card for entry 7714897

Structure parameters

• Formula: C187 H108 Br44 Cs3 N3 O79 Ti12
• Calculated formula: C166 H72 Br44 Cs3 O70 Ti12
• Title of publication: A cryptand-like Ti-coordination compound with visible-light photocatalytic activity in CO₂ storage.
• Authors of publication: Liu, Yanshu; Zhang, Guanyun; Wang, Dexin; Chen, Guanjie; Gao, Fangfang; Tung, Chen-Ho; Wang, Yifeng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 1989 - 1998
• a: 18.8363 ± 0.0003 Å
• b: 20.2419 ± 0.0004 Å
• c: 20.4888 ± 0.0003 Å
• α: 110.197 ± 0.002°
• β: 99.184 ± 0.002°
• γ: 105.512 ± 0.002°
• Cell volume: 6784.9 ± 0.3 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.2372
• Weighted residual factors for all reflections included in the refinement: 0.2511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No