Information card for entry 4119794

Structure parameters

• Formula: C27 H39 Bi N2 O2 S
• Calculated formula: C27 H39 Bi N2 O2 S
• SMILES: [Bi]123(SC(=C4C=C(C(=O)C(=C4)C(C)(C)C)C(C)(C)C)O1)[N](Cc1c3c(ccc1)C[N]2(C)C)(C)C
• Title of publication: Insertion of CO2 and COS into Bi-C Bonds: Reactivity of a Bismuth NCN Pincer Complex of an Oxyaryl Dianionic Ligand, [2,6-(Me2NCH2)2C6H3]Bi(C6H2tBu2O)
• Authors of publication: Douglas R. Kindra; Ian J. Casely; Megan E. Fieser; Joseph W. Ziller; Filipp Furche; William J. Evans
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 7777 - 7787
• a: 13.2358 ± 0.0005 Å
• b: 17.3249 ± 0.0007 Å
• c: 13.3003 ± 0.0005 Å
• α: 90°
• β: 116.129 ± 0.0004°
• γ: 90°
• Cell volume: 2738.2 ± 0.18 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 6
• 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: 0.0193
• Residual factor for significantly intense reflections: 0.0163
• Weighted residual factors for significantly intense reflections: 0.0371
• Weighted residual factors for all reflections included in the refinement: 0.038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No