Information card for entry 4120108

Structure parameters

• Formula: C25 H23 B N2 S2
• Calculated formula: C25 H23 B N2 S2
• SMILES: [BH](Sc1cc2ccccc2cc1)(Sc1cc2ccccc2cc1)=C1N(C=CN1C)C
• 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: 14.633 ± 0.003 Å
• b: 13.019 ± 0.002 Å
• c: 12.519 ± 0.002 Å
• α: 90°
• β: 114.516 ± 0.005°
• γ: 90°
• Cell volume: 2169.9 ± 0.7 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.1094
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for all reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1213
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No