Information card for entry 4126381

Structure parameters

• Formula: C77 H84 O13 Os P2 S2
• Calculated formula: C77 H84 O13 Os P2 S2
• SMILES: [OsH]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)([P](c4ccccc4)(c4ccccc4)c4ccccc4)=C(C=CC1=Cc1c(=O)oc(cc21)c1ccsc1)Oc1c3ccc(SC)c1.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1
• 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: 15.7051 ± 0.0002 Å
• b: 18.7402 ± 0.0002 Å
• c: 24.236 ± 0.0003 Å
• α: 90°
• β: 103.705 ± 0.001°
• γ: 90°
• Cell volume: 6929.97 ± 0.15 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0453
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No