Information card for entry 1558187

Structure parameters

• Formula: C29 H27 N O Sn
• Calculated formula: C29 H27 N O Sn
• SMILES: [Sn](c1c(C2=NC(CO2)(C)C)cccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Preparation and DFT Studies of κ2C,N-Hypercoordinated Oxazoline Organotins: Monomer Constructs for Stable Polystannanes
• Authors of publication: Bender, Desiree N.; Lough, Alan J.; Wylie, R. Stephen; Gossage, Robert A.; Foucher, Daniel A.
• Journal of publication: Inorganics
• Year of publication: 2020
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 35
• a: 9.3351 ± 0.0005 Å
• b: 18.4709 ± 0.0009 Å
• c: 14.3598 ± 0.0007 Å
• α: 90°
• β: 93.846 ± 0.001°
• γ: 90°
• Cell volume: 2470.5 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections included in the refinement: 0.0452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No