Information card for entry 1546856

Structure parameters

• Formula: C86 H118 N6 O24 Ti6
• Calculated formula: C86 H118 N6 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: 23.6329 ± 0.0011 Å
• b: 16.0739 ± 0.0007 Å
• c: 27.4246 ± 0.0011 Å
• α: 90°
• β: 112.38 ± 0.005°
• γ: 90°
• Cell volume: 9633.2 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0772
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No