Information card for entry 7134755

Structure parameters

• Formula: C16 H16 N2 S
• Calculated formula: C16 H16 N2 S
• Title of publication: A non-innocent, π-extended N-heterobicyclic carbene-thiolate ligand.
• Authors of publication: Marquardt, Michael; Vendier, Laure; Sournia-Saquet, Alix; Maurel, Vincent; Mouesca, Jean-Marie; Bastin, Stéphanie; Castillo, Ivan; César, Vincent
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 61
• Pages of publication: 11437 - 11440
• a: 7.9502 ± 0.00003 Å
• b: 15.00228 ± 0.00008 Å
• c: 22.48379 ± 0.00011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2681.67 ± 0.02 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for all reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9847
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No