Information card for entry 4126382

Structure parameters

• Formula: C83 H71 B Cl2 F4 N O3 Os P3 S2
• Calculated formula: C83 H71 B Cl2 F4 N O3 Os P3 S2
• Title of publication: Switching of Charge Transport Pathways via Delocalization Changes in Single-molecule Metallacycles Junctions.
• Authors of publication: Li, Ruihao; Lu, Zhengyu; Cai, Yuanting; Jiang, Feng; Tang, Chun; Chen, Zhixin; Zheng, Jueting; Pi, Jiuchan; Zhang, Rui; Liu, Junyang; Chen, Zhao-Bin; Yang, Yang; Shi, Jia; Hong, Wenjing; Xia, Haiping
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 26.5713 ± 0.0018 Å
• b: 12.6213 ± 0.0005 Å
• c: 23.1715 ± 0.0017 Å
• α: 90°
• β: 109.741 ± 0.008°
• γ: 90°
• Cell volume: 7314.2 ± 0.9 ų
• Cell temperature: 180 ± 0.14 K
• Ambient diffraction temperature: 180 ± 0.14 K
• Number of distinct elements: 10
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No