Information card for entry 1558190

Structure parameters

• Formula: C18 H19 Br2 N O Sn
• Calculated formula: C18 H19 Br2 N O Sn
• SMILES: [Sn]1(Br)(Br)([N]2=C(OCC2(C)C)c2c(C1)cccc2)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: 8.453 ± 0.0005 Å
• b: 10.2368 ± 0.0005 Å
• c: 11.7987 ± 0.0007 Å
• α: 93.059 ± 0.002°
• β: 101.936 ± 0.002°
• γ: 108.325 ± 0.002°
• Cell volume: 940.5 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.0358
• Weighted residual factors for all reflections included in the refinement: 0.0387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No