Information card for entry 1557628

Structure parameters

• Formula: C H N O Ti
• Calculated formula: C1.28244 H0.549618 N0.183206 O0.366412 Ti0.0610687
• Title of publication: Twist and sliding dynamics between interpenetrated frames in Ti-MOF revealing high proton conductivity
• Authors of publication: Cao, Jing; Ma, Wenjie; Lyu, Kangjie; Zhuang, Lin; Cong, Hengjiang; Deng, Hexiang
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 3978 - 3985
• a: 21.1205 ± 0.0003 Å
• b: 21.1205 ± 0.0003 Å
• c: 21.1205 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9421.3 ± 0.2 ų
• Cell temperature: 199.99 ± 0.1 K
• Ambient diffraction temperature: 199.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.1197
• Residual factor for significantly intense reflections: 0.1096
• Weighted residual factors for significantly intense reflections: 0.3658
• Weighted residual factors for all reflections included in the refinement: 0.377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.624
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No