Information card for entry 1568946

Structure parameters

• Formula: C83 H72 Cl8 O2 Os P4
• Calculated formula: C83 H72 Cl8 O2 Os P4
• SMILES: [Os]123(Cl)([P](c4ccccc4)(c4ccccc4)c4ccccc4)([P](c4ccccc4)(c4ccccc4)c4ccccc4)C(C=C(Cl)C2=CC(=C1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=[C]3=C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].[Cl-].ClCCl.ClCCl.O.O
• Title of publication: Reshaping aromatic frameworks: expansion of aromatic system drives metallabenzenoids to metallapentalenes.
• Authors of publication: Li, Qian; Fei, Jiawei; Ruan, Kaidong; Hua, Yuhui; Chen, Dafa; Luo, Ming; Xia, Haiping
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 5672 - 5680
• a: 12.7074 ± 0.0001 Å
• b: 15.8642 ± 0.0001 Å
• c: 19.7026 ± 0.0001 Å
• α: 108.227 ± 0.001°
• β: 96.231 ± 0.001°
• γ: 98.117 ± 0.001°
• Cell volume: 3685.24 ± 0.05 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No