Information card for entry 4088440

Structure parameters

• Formula: C63 H52 B Cl6 F4 Os P3 S
• Calculated formula: C63 H52 B Cl6 F4 Os P3 S
• SMILES: [Os]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(Cl)(Cl)=CC(=Cc2c1ccs2)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl
• Title of publication: Synthesis of Fused Metallaaromatics via Intramolecular C‒H Activation of Thiophenes
• Authors of publication: Zhuo, Qingde; Zhou, Xiaoxi; Kang, Huijun; Chen, Zhiyong; Yang, Yuhui; Han, Feifei; Zhang, Hong; Xia, Haiping
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 1497
• a: 10.1114 ± 0.0001 Å
• b: 46.8609 ± 0.0003 Å
• c: 12.7043 ± 0.0001 Å
• α: 90°
• β: 92.8 ± 0.001°
• γ: 90°
• Cell volume: 6012.48 ± 0.09 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 8
• 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: 0.0373
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.28
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No