Information card for entry 1515110

Structure parameters

• Common name: DACBr2
• Formula: C25 H29 Br2 Cl3 N2 O2
• Calculated formula: C25 H29 Br2 Cl3 N2 O2
• SMILES: [Br-].ClC(Cl)Cl.[N+]1(=C(Br)N(C(=O)C(C1=O)(C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• 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: 8.6872 ± 0.0008 Å
• b: 24.892 ± 0.002 Å
• c: 12.6503 ± 0.0012 Å
• α: 90°
• β: 92.44 ± 0.002°
• γ: 90°
• Cell volume: 2733 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0468
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0861
• 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