Information card for entry 1548343

Structure parameters

• Formula: C68.5 H59 B Cl F4 Os P3
• Calculated formula: C68.5 H59 B Cl F4 Os P3
• SMILES: [Os]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)C=C([P+](c5ccccc5)(c5ccccc5)c5ccccc5)C=C1C=CC2=CC(=CC3=[CH]4C)C.C(Cl)Cl.[B](F)(F)(F)[F-]
• Title of publication: CCCCC pentadentate chelates with planar Mobius aromaticity and unique properties
• Authors of publication: Congqing Zhu; Caixia Yang; Yongheng Wang; Gan Lin; Yuhui Yang; Xiaoyong Wang; Jun Zhu; Xiaoyuan Chen; Xin Lu; Gang Liu; Haiping Xia
• Journal of publication: Science Advances
• Year of publication: 2016
• Journal volume: 2
• Pages of publication: 1601031
• a: 9.938 ± 0.002 Å
• b: 24.307 ± 0.005 Å
• c: 25.357 ± 0.005 Å
• α: 108.68 ± 0.03°
• β: 96.47 ± 0.03°
• γ: 96.12 ± 0.03°
• Cell volume: 5699 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No