Information card for entry 4128716

Structure parameters

• Formula: C56 H42 Cl4 Ga P2 Se2
• Calculated formula: C56 H42 Cl4 Ga P2 Se2
• SMILES: [Se]([P+](c1c(c2c([P+]([Se]c3ccccc3)(c3ccccc3)c3ccccc3)ccc3c2cccc3)c2c(cc1)cccc2)(c1ccccc1)c1ccccc1)c1ccccc1.[Ga]([Cl-])(Cl)(Cl)Cl
• Title of publication: Chalcogen-Chalcogen Bonding Catalysis Enables Assembly of Discrete Molecules.
• Authors of publication: Wang, Wei; Zhu, Haofu; Liu, Shuya; Zhao, Zhiguo; Zhang, Liang; Hao, Jingcheng; Wang, Yao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 23
• Pages of publication: 9175 - 9179
• a: 13.843 ± 0.012 Å
• b: 14.77 ± 0.013 Å
• c: 16.408 ± 0.015 Å
• α: 98.002 ± 0.009°
• β: 111.568 ± 0.008°
• γ: 91.861 ± 0.009°
• Cell volume: 3077 ± 5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 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: 0.1852
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1739
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No