Information card for entry 7035238

Structure parameters

• Formula: C38 H28 P4 S6 Zr
• Calculated formula: C38 H28 P4 S6 Zr
• SMILES: [Zr]123456([C]7([P@](c8ccccc8)(c8ccccc8[P@@]7(c7ccccc7)=[S]1)=[S]6)=[S]5)[C]1([P@@](c5ccccc5)(c5ccccc5[P@]1(c1ccccc1)=[S]2)=[S]3)=[S]4
• Title of publication: Instability of metal 1,3-benzodi(thiophosphinoyl)methandiide complexes: formation of hafnium, tin and zirconium complexes of 1,3-benzodi(thiophosphinoyl)thioketone dianionic ligand [1,3-C6H4(PhPS)2CS](2.).
• Authors of publication: Yang, Ya-Xiu; Li, Yongxin; Ganguly, Rakesh; So, Cheuk-Wai
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 28
• Pages of publication: 12633 - 12639
• a: 12.6708 ± 0.0013 Å
• b: 20.4641 ± 0.0017 Å
• c: 15.6111 ± 0.0015 Å
• α: 90°
• β: 112.891 ± 0.006°
• γ: 90°
• Cell volume: 3729.1 ± 0.6 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.1904
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No