Information card for entry 7159038

Structure parameters

• Formula: C10 H14 Br2 N O
• Calculated formula: C10 H14 Br2 N O
• SMILES: BrC(=CC1=CC([N](=O)C1(C)C)(C)C)Br
• Title of publication: Synthesis of mono-nitroxides and of bis-nitroxides with varying electronic through-bond communication.
• Authors of publication: Giannoulis, Angeliki; Ackermann, Katrin; Bogdanov, Alexey; Cordes, David B.; Higgins, Catherine; Ward, Joshua; Slawin, Alexandra M. Z.; Taylor, James E.; Bode, Bela E.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 2
• Pages of publication: 375 - 385
• a: 9.4876 ± 0.0009 Å
• b: 10.2177 ± 0.0011 Å
• c: 12.7098 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1232.1 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections included in the refinement: 0.0426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No