Information card for entry 2021034

Structure parameters

• Chemical name: Diiodidobis(triphenylphosphane-κ<i>P</i>)zinc(II)
• Formula: C36 H30 I2 P2 Zn
• Calculated formula: C36 H30 I2 P2 Zn
• SMILES: I[Zn](I)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Three zinc iodide complexes based on phosphane ligands: syntheses, structures, optical properties and TD‒DFT calculations
• Authors of publication: Chen, Di; Wang, Qiu-Hua; Chai, Wen-Xiang; Song, Li
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• a: 19.3126 ± 0.0015 Å
• b: 10.2713 ± 0.0006 Å
• c: 18.1414 ± 0.0012 Å
• α: 90°
• β: 112.052 ± 0.008°
• γ: 90°
• Cell volume: 3335.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0675
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes