Information card for entry 4120110

Structure parameters

• Formula: C12 H15 B N6 S
• Calculated formula: C12 H15 B N6 S
• SMILES: S=C1N(N=NN1[BH2]c1n(cc[n+]1C)C)c1ccccc1
• 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: 16.3754 ± 0.001 Å
• b: 7.8232 ± 0.0004 Å
• c: 12.4708 ± 0.0008 Å
• α: 90°
• β: 112.055 ± 0.004°
• γ: 90°
• Cell volume: 1480.7 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.563
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes