Information card for entry 4130866

Structure parameters

• Formula: C25 H27 N5 O5
• Calculated formula: C25 H27 N5 O5
• SMILES: O(c1cc(N=C2NC(=Nc3nccc(OC)c3)c3c2ccc(OCCOCCOC)c3)ncc1)C
• 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: 10.3389 ± 0.0002 Å
• b: 7.9833 ± 0.0001 Å
• c: 28.328 ± 0.002 Å
• α: 90°
• β: 93.658 ± 0.007°
• γ: 90°
• Cell volume: 2333.39 ± 0.17 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 4
• 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: 0.0634
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No