Information card for entry 4107403

Structure parameters

• Formula: C32 H32 Br4 N4 Na O12
• Calculated formula: C32 H32 Br4 N4 Na O12
• SMILES: BrC1=C(Br)C(=O)C(=C(C1=O)C#N)C#N.BrC1=C(Br)C(=O)C(=C(C1=O)C#N)C#N.[Na]123456([O]7CC[O]1CC[O]2CC[O]3CC7)[O]1CC[O]4CC[O]5CC[O]6CC1
• 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: 12.655 ± 0.003 Å
• b: 10.451 ± 0.003 Å
• c: 13.937 ± 0.003 Å
• α: 90°
• β: 95.035 ± 0.005°
• γ: 90°
• Cell volume: 1836.2 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1198
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No