Information card for entry 1553116

Structure parameters

• Formula: C52 H55 B Cl4 F4 N3 Os P
• Calculated formula: C52 H55 B Cl4 F4 N3 Os P
• SMILES: c1cccc(C23C(C)=[NH][Os]4([CH](C=C2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=[C]34c2ccccc2)(C#[N]C2CCCCC2)(C#[N]C2CCCCC2)(Cl)Cl)c1.ClCCl.[B](F)(F)(F)[F-]
• Title of publication: Reactions of osmapyridinium with terminal alkynes
• Authors of publication: Wei, Yuanqing; Zhou, Xiaoxi; Hong, Guangning; Chen, Zhixin; Zhang, Hong; Xia, Haiping
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 560
• a: 19.3445 ± 0.0009 Å
• b: 16.8974 ± 0.0006 Å
• c: 16.1902 ± 0.0007 Å
• α: 90°
• β: 111.004 ± 0.001°
• γ: 90°
• Cell volume: 4940.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No