Information card for entry 2021035

Structure parameters

• Chemical name: Diiodidobis[tris(4-methylphenyl)phosphane-κ<i>P</i>]zinc(II)
• Formula: C42 H42 I2 P2 Zn
• Calculated formula: C42 H42 I2 P2 Zn
• SMILES: I[Zn](I)([P](c1ccc(cc1)C)(c1ccc(C)cc1)c1ccc(cc1)C)[P](c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C
• 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: 11.3104 ± 0.0008 Å
• b: 19.3208 ± 0.0011 Å
• c: 37.933 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8289.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F 2 d d
• Hall space group symbol: F -2d 2
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes