Information card for entry 1570463

Structure parameters

• Formula: C390 H474 N2 O71 Ti16
• Calculated formula: C390 H474 N2 O71 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: 39.0491 ± 0.0014 Å
• b: 32.3507 ± 0.0012 Å
• c: 37.9914 ± 0.0014 Å
• α: 90°
• β: 115.329 ± 0.001°
• γ: 90°
• Cell volume: 43379 ± 3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• 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: 0.1127
• Residual factor for significantly intense reflections: 0.0971
• Weighted residual factors for significantly intense reflections: 0.2887
• Weighted residual factors for all reflections included in the refinement: 0.307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No