Information card for entry 4131607

Structure parameters

• Formula: C18 H16 Cl2 N2 O2
• Calculated formula: C18 H16 Cl2 N2 O2
• SMILES: Clc1ccc(N2N(C(=O)CC(C2=O)(C)C)c2ccc(Cl)cc2)cc1
• Title of publication: Insights into the Mechanism of Anodic N-N Bond Formation by Dehydrogenative Coupling.
• Authors of publication: Gieshoff, Tile; Kehl, Anton; Schollmeyer, Dieter; Moeller, Kevin D.; Waldvogel, Siegfried R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 35
• Pages of publication: 12317 - 12324
• a: 12.6885 ± 0.0011 Å
• b: 8.7452 ± 0.0007 Å
• c: 15.7923 ± 0.0013 Å
• α: 90°
• β: 100.645 ± 0.0019°
• γ: 90°
• Cell volume: 1722.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0606
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No