Information card for entry 1550022

Structure parameters

• Formula: C6 H6 N2 O2
• Calculated formula: C6 H6 N2 O2
• SMILES: O=C1C(=CC(=O)C(=C1)N)N
• Title of publication: H-bond Stabilized Quinone Electrode Material for Li-Organic Batteries: the Strength of Weak Bonds
• Authors of publication: Sieuw, Louis; Jouhara, Alia; Quarez, Eric; Auger, Chloe; Gohy, Jean-François; Poizot, Philippe; Vlad, Alexandru
• Journal of publication: Chemical Science
• Year of publication: 2018
• a: 5.2532 ± 0.0004 Å
• b: 5.321 ± 0.0003 Å
• c: 10.9671 ± 0.0007 Å
• α: 90°
• β: 101.974 ± 0.0017°
• γ: 90°
• Cell volume: 299.89 ± 0.03 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections: 0.1059
• Weighted residual factors for significantly intense reflections: 0.1059
• Goodness-of-fit parameter for all reflections: 20.77
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7458 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No