Information card for entry 4084636

Structure parameters

• Formula: C42 H44 O4 Si2 Sn2
• Calculated formula: C42 H44 O4 Si2 Sn2
• SMILES: c1(ccccc1)[Si](O[Sn]1[O](C(C)C)[Sn](O[Si](c2ccccc2)(c2ccccc2)c2ccccc2)[O]1C(C)C)(c1ccccc1)c1ccccc1
• Title of publication: Structure vs119Sn NMR Chemical Shift in Three-Coordinated Tin(II) Complexes: Experimental Data and Predictive DFT Computations
• Authors of publication: Wang, Lingfang; Kefalidis, Christos E.; Roisnel, Thierry; Sinbandhit, Sourisak; Maron, Laurent; Carpentier, Jean-François; Sarazin, Yann
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2139
• a: 8.7036 ± 0.0002 Å
• b: 9.228 ± 0.0001 Å
• c: 13.5312 ± 0.0003 Å
• α: 83.7984 ± 0.0007°
• β: 87.4022 ± 0.0008°
• γ: 66.15 ± 0.0006°
• Cell volume: 988.16 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No