Information card for entry 7112657

Structure parameters

• Formula: C16 H11 N3 S
• Calculated formula: C16 H11 N3 S
• SMILES: c12cc(ccc1N(c1c(S2)cc(cc1)C#N)CC)C#N
• Title of publication: Overcharge performance of 3,7-disubstituted N-ethylphenothiazine derivatives in lithium-ion batteries
• Authors of publication: Selin Ergun; Corrine F. Elliott; Aman Preet Kaur; Sean R. Parkin; Susan A. Odom
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 5339
• a: 7.4009 ± 0.0001 Å
• b: 18.5613 ± 0.0003 Å
• c: 9.8967 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1359.51 ± 0.04 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No