Information card for entry 4084638

Structure parameters

• Formula: C6 H14 Cl2 O2 Sn2
• Calculated formula: C6 H14 Cl2 O2 Sn2
• SMILES: CC(C)[O]1[Sn](Cl)[O](C(C)C)[Sn]1Cl
• 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: 6.6503 ± 0.0003 Å
• b: 10.265 ± 0.0004 Å
• c: 9.0775 ± 0.0003 Å
• α: 90°
• β: 104.833 ± 0.001°
• γ: 90°
• Cell volume: 599.03 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No