Information card for entry 4107404

Structure parameters

• Formula: C8 Br2 N2 O2
• Calculated formula: C8 Br2 N2 O2
• SMILES: BrC1=C(Br)C(=O)C(=C(C1=O)C#N)C#N
• Title of publication: The Spectral Elucidation versus the X-ray Structure of the Critical Precursor Complex in Bimolecular Electron Transfers: Application of Experimental/Theoretical Solvent Probes to Ion-Radical (Redox) Dyads
• Authors of publication: Sergiy V. Rosokha; Marshall D. Newton; Almaz S. Jalilov; Jay K. Kochi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 1944 - 1952
• a: 16.395 ± 0.008 Å
• b: 6.057 ± 0.002 Å
• c: 18.058 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1793.2 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1399
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No