Information card for entry 4119796

Structure parameters

• Formula: C14 H22 Bi N9
• Calculated formula: C14 H22 Bi N9
• SMILES: [Bi]12([N](Cc3c2c(ccc3)C[N]1(C)C)(C)C)(N=N#N)N=N#N.CC#N
• 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: 8.2299 ± 0.0005 Å
• b: 9.5398 ± 0.0006 Å
• c: 12.9942 ± 0.0009 Å
• α: 108.994 ± 0.0006°
• β: 101.445 ± 0.0006°
• γ: 102.612 ± 0.0006°
• Cell volume: 900.33 ± 0.1 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0126
• Residual factor for significantly intense reflections: 0.0123
• Weighted residual factors for significantly intense reflections: 0.0294
• Weighted residual factors for all reflections included in the refinement: 0.0296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No