Information card for entry 7238019

Structure parameters

• Formula: C16 H38 Br3 N O7 Zn
• Calculated formula: C16 H37.995 Br3 N O7 Zn
• Title of publication: Isostructural phase transition and tunable water rotation within a unique solid rotor system
• Authors of publication: Li, Wang; Zeng, Ying; Shu, Xia; He, Chun-Ting; Du, Zi-Yi; Zhang, Wei-Xiong; Chen, Xiao-Ming
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 42
• Pages of publication: 13176
• a: 14.018 ± 0.0012 Å
• b: 14.018 ± 0.0012 Å
• c: 11.1505 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1897.6 ± 0.4 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No