Information card for entry 1513793

Structure parameters

• Formula: C66 H58 Cl3 O5 Os P3
• Calculated formula: C66 H58 Cl3 O5 Os P3
• SMILES: [Os]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)(C(=C([P+](c3ccccc3)(c3ccccc3)c3ccccc3)C=C1C=C(C=2)C(=O)OC)OC)C#[O].[Cl-].O.ClCCl
• Title of publication: Planar Möbius aromatic pentalenes incorporating 16 and 18 valence electron osmiums.
• Authors of publication: Zhu, Congqing; Luo, Ming; Zhu, Qin; Zhu, Jun; Schleyer, Paul V. R.; Wu, Judy I-Chia; Lu, Xin; Xia, Haiping
• Journal of publication: Nature communications
• Year of publication: 2014
• Journal volume: 5
• Pages of publication: 3265
• a: 12.6439 ± 0.0002 Å
• b: 21.0196 ± 0.0004 Å
• c: 21.9093 ± 0.0004 Å
• α: 90°
• β: 96.0021 ± 0.0007°
• γ: 90°
• Cell volume: 5790.91 ± 0.18 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No