Information card for entry 4088439

Structure parameters

• Formula: C63 H54 B Cl6 F4 O0 Os P3 S
• Calculated formula: C63 H54 B Cl6 F4 Os P3 S
• SMILES: [Os]1(=CC(=Cc2ccc[s]12)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)Cl.C(Cl)Cl.C(Cl)Cl.[B](F)(F)(F)[F-]
• 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: 12.8967 ± 0.0004 Å
• b: 13.0323 ± 0.0004 Å
• c: 19.73 ± 0.0005 Å
• α: 93.119 ± 0.002°
• β: 103.706 ± 0.002°
• γ: 110.115 ± 0.003°
• Cell volume: 2991.4 ± 0.17 ų
• Cell temperature: 173 ± 0.14 K
• Ambient diffraction temperature: 173 ± 0.14 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No