Information card for entry 1570466

Structure parameters

• Formula: C380 H456 O72 Ti16
• Calculated formula: C380 H456 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: 37.9325 ± 0.0016 Å
• b: 32.9482 ± 0.0015 Å
• c: 37.0574 ± 0.0016 Å
• α: 90°
• β: 113.305 ± 0.002°
• γ: 90°
• Cell volume: 42536 ± 3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• 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: 0.0993
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.2501
• Weighted residual factors for all reflections included in the refinement: 0.2668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No