Information card for entry 1552032

Structure parameters

• Formula: C70 H58 B Cl F4 N O2 Os P3
• Calculated formula: C70 H58 B Cl F4 N O2 Os P3
• SMILES: [Os]123(Cl)([P](c4ccccc4)(c4ccccc4)c4ccccc4)([P](c4ccccc4)(c4ccccc4)c4ccccc4)[N](=C3C(=CC2=CC(=C1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC)Cc1ccccc1.[B](F)(F)(F)[F-]
• 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: 11.9255 ± 0.0006 Å
• b: 16.0492 ± 0.0008 Å
• c: 16.8145 ± 0.0009 Å
• α: 66.863 ± 0.005°
• β: 80.698 ± 0.004°
• γ: 80.809 ± 0.004°
• Cell volume: 2904 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 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: 0.0782
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No