Information card for entry 7709837

Structure parameters

• Formula: C96 H177 N32 O169.3 S34 Ti26
• Calculated formula: C48 H88 N16 O168.8 S34 Ti26
• Title of publication: Inorganic acid influenced formation of Ti26 and Ti44 oxysulfates clusters with toroidal and capsule structures
• Authors of publication: Chintakrinda, Kalpana; Narayanam, Nagaraju; Chen, Guang-Hui; Wang, Fei; Zhang, Jian; Zhang, Lei
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 22.7296 ± 0.0006 Å
• b: 22.0828 ± 0.0005 Å
• c: 27.8147 ± 0.0008 Å
• α: 90°
• β: 96.068 ± 0.002°
• γ: 90°
• Cell volume: 13882.9 ± 0.6 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1183
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.2429
• Weighted residual factors for all reflections included in the refinement: 0.2803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No