Information card for entry 1552030

Structure parameters

• Formula: C65 H58 B2 Cl5 F8 O3 Os P3
• Calculated formula: C65 H58 B2 Cl5 F8 O3 Os P3
• SMILES: [Os]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)(Cl)C=C([P+](c3ccccc3)(c3ccccc3)c3ccccc3)C=C1C=C(C#2)C(=O)OC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[OH3+].C(Cl)Cl.C(Cl)Cl
• Title of publication: Stabilization of anti-aromatic and strained five-membered rings with a transition metal
• Authors of publication: Congqing Zhu; Shunhua Li; Ming Luo; Xiaoxi Zhou; Yufen Niu; Minglian Lin; Jun Zhu; Zexing Cao; Xin Lu; Tingbin Wen; Zhaoxiong Xie; Paul v. R. Schleyer; Haiping Xia
• Journal of publication: Nature Chemistry
• Year of publication: 2013
• Journal volume: 5
• Pages of publication: 698 - 703
• a: 13.8145 ± 0.0006 Å
• b: 15.1705 ± 0.0006 Å
• c: 17.3902 ± 0.0006 Å
• α: 80.617 ± 0.003°
• β: 81.263 ± 0.003°
• γ: 63.058 ± 0.004°
• Cell volume: 3192.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No