Information card for entry 1546858

Structure parameters

• Formula: C84 H132 O24 Ti6
• Calculated formula: C84 H132 O24 Ti6
• Title of publication: A 4-dimethylaminobenzoate-functionalized Ti ₆ -oxo cluster with a narrow band gap and enhanced photoelectrochemical activity: a combined experimental and computational study
• Authors of publication: Lv, Hai-Ting; Cui, Ying; Zhang, Yu-Min; Li, Hua-Min; Zou, Guo-Dong; Duan, Rui-Huan; Cao, Jun-Tao; Jing, Qiang-Shan; Fan, Yang
• Journal of publication: Dalton Transactions
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 36
• Pages of publication: 12313 - 12319
• a: 15.6777 ± 0.0006 Å
• b: 16.488 ± 0.0006 Å
• c: 18.4096 ± 0.0007 Å
• α: 90°
• β: 103.72 ± 0.004°
• γ: 90°
• Cell volume: 4623 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.1114
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.2069
• Weighted residual factors for all reflections included in the refinement: 0.2399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No