Information card for entry 1552029

Structure parameters

• Formula: C65 H57 Cl6 O3 Os P3
• Calculated formula: C65 H57 Cl6 O3 Os P3
• SMILES: C1C(=CC2=CC(=C[Os]#12([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl)C(=O)OC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.C(Cl)Cl.[Cl-].O
• 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: 13.8326 ± 0.0004 Å
• b: 28.3948 ± 0.0005 Å
• c: 15.8845 ± 0.0004 Å
• α: 90°
• β: 109.685 ± 0.003°
• γ: 90°
• Cell volume: 5874.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0405
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.0502
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No