Information card for entry 1570465

Structure parameters

• Formula: C382 H450 F12 N4 O72 Ti16
• Calculated formula: C382 H450 F12 N4 O72 Ti16
• Title of publication: Atomically accurate site-specific ligand tailoring of highly acid- and alkali-resistant Ti(iv)-based metallamacrocycle for enhanced CO₂ photoreduction.
• Authors of publication: Tian, Yi-Qi; Dai, Lin-Fang; Mu, Wen-Lei; Yu, Wei-Dong; Yan, Jun; Liu, Chao
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 48
• Pages of publication: 14280 - 14289
• a: 54.372 ± 0.007 Å
• b: 20.162 ± 0.002 Å
• c: 50.494 ± 0.007 Å
• α: 90°
• β: 121.984 ± 0.004°
• γ: 90°
• Cell volume: 46951 ± 10 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1304
• Residual factor for significantly intense reflections: 0.0902
• Weighted residual factors for significantly intense reflections: 0.2705
• Weighted residual factors for all reflections included in the refinement: 0.3036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No