Information card for entry 1570455

Structure parameters

• Formula: C96 H118 Cl O16 Ti4
• Calculated formula: C96 H118 Cl O16 Ti4
• 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: 38.021 ± 0.013 Å
• b: 38.021 ± 0.013 Å
• c: 19.702 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 28481 ± 15 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 5
• Space group number: 97
• Hermann-Mauguin space group symbol: I 4 2 2
• Hall space group symbol: I 4 2
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1802
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No