Information card for entry 4130864

Structure parameters

• Formula: C51 H56 Fe N10 O11
• Calculated formula: C51 H56 Fe N10 O11
• SMILES: [Fe]1234([n]5ccc(OC)cc5N=C5N1C(=Nc1[n]2ccc(OC)c1)c1c5ccc(OCCOCCOC)c1)[n]1ccc(OC)cc1N=C1N3C(=Nc2[n]4ccc(OC)c2)c2c1cc(OCCOCCOC)cc2.OC
• Title of publication: Mechanism-Based Development of a Low-Potential, Soluble, and Cyclable Multielectron Anolyte for Nonaqueous Redox Flow Batteries.
• Authors of publication: Sevov, Christo S.; Fisher, Sydney L.; Thompson, Levi T.; Sanford, Melanie S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 47
• Pages of publication: 15378 - 15384
• a: 11.134 ± 0.0007 Å
• b: 41.701 ± 0.002 Å
• c: 12.1981 ± 0.0005 Å
• α: 90°
• β: 104.828 ± 0.005°
• γ: 90°
• Cell volume: 5475 ± 0.5 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1329
• Residual factor for significantly intense reflections: 0.1171
• Weighted residual factors for significantly intense reflections: 0.3038
• Weighted residual factors for all reflections included in the refinement: 0.3253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.526
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No