Information card for entry 1515112

Structure parameters

• Common name: SIMesBr2
• Formula: C22.5 H27.5 Br2 Cl4.5 N2
• Calculated formula: C22.5 H27.5 Br2 Cl4.5 N2
• SMILES: BrC1=[N+](CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[Br-].ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Homonuclear bond activation using a stable N,N′-diamidocarbene
• Authors of publication: Wiggins, Kelly M.; Moerdyk, Jonathan P.; Bielawski, Christopher W.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 2986
• a: 28.784 ± 0.003 Å
• b: 28.621 ± 0.003 Å
• c: 13.801 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11370 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No