Information card for entry 7131405

Structure parameters

• Formula: C72 H65 Cl8 F N2 O3 Os P3
• Calculated formula: C72 H66 Cl8 F N2 O3 Os P3
• SMILES: [Os]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)N(N(C(=O)OCCC)C=C1C(O)C(=C2)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(F)cc1.ClCCl.ClCCl.ClCCl.[Cl-]
• Title of publication: Hetero-carbolong chemistry: experimental and theoretical studies of diaza-metallapentalenes.
• Authors of publication: Chu, Zhenwei; Li, Jinhua; Hua, Yuhui; Luo, Ming; Chen, Dafa; Xia, Haiping
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 28
• Pages of publication: 4173 - 4176
• a: 13.0268 ± 0.0007 Å
• b: 20.4321 ± 0.0011 Å
• c: 26.2852 ± 0.0012 Å
• α: 90°
• β: 97.885 ± 0.003°
• γ: 90°
• Cell volume: 6930.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0583
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No