Information card for entry 4120109

Structure parameters

• Formula: C12 H14 B N3 S2
• Calculated formula: C12 H14 B N3 S2
• SMILES: [BH2](=C1N(C=CN1C)C)N1C(=S)Sc2ccccc12
• Title of publication: Mechanistic and Preparative Studies of Radical Chain Homolytic Substitution Reactions of N-Heterocyclic Carbene Boranes and Disulfides
• Authors of publication: Xiangcheng Pan; Anne-Laure Vallet; Stéphane Schweizer; Karim Dahbi; Bernard Delpech; Nicolas Blanchard; Bernadette Graff; Steven J. Geib; Dennis P. Curran; Jacques Lalevée; Emmanuel Lacôte
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 10484 - 10491
• a: 8.6258 ± 0.0018 Å
• b: 8.0293 ± 0.0017 Å
• c: 19.05 ± 0.004 Å
• α: 90°
• β: 96.216 ± 0.008°
• γ: 90°
• Cell volume: 1311.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2463
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.2047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.772
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No