Information card for entry 4026174

Structure parameters

• Formula: C13 H14 N2 S
• Calculated formula: C13 H14 N2 S
• SMILES: s1c2CC(N(N=Cc2c2ccccc12)C)C
• Title of publication: Ring-Closure Reactions of 1,2-Diaza-4,5-benzoheptatrienyl Metal Compounds: Experiment and Theory
• Authors of publication: Tillmann Kleine; Klaus Bergander; Roland Fröhlich; Birgit Wibbeling; Ernst-Ulrich Würthwein
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1979 - 1991
• a: 8.6678 ± 0.0016 Å
• b: 6.1892 ± 0.0004 Å
• c: 21.92 ± 0.002 Å
• α: 90°
• β: 100.563 ± 0.011°
• γ: 90°
• Cell volume: 1156 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.0841
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No