Information card for entry 4081819

Structure parameters

• Common name: imidazole-thione complex
• Formula: C17 H16 N2 S3
• Calculated formula: C17 H16 N2 S3
• SMILES: C1(=S)N(C(=C(N1C)Sc1ccccc1)Sc1ccccc1)C
• Title of publication: Backbone Thio-Functionalized Imidazol-2-ylidene‒Metal Complexes: Synthesis, Structure, Electronic Properties, and Catalytic Activity
• Authors of publication: Karthik, Vedhagiri; Bhat, Irshad Ahmad; Anantharaman, Ganapathi
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 23
• Pages of publication: 7006
• a: 8.4583 ± 0.001 Å
• b: 9.0044 ± 0.0011 Å
• c: 11.4501 ± 0.0014 Å
• α: 83.915 ± 0.002°
• β: 89.631 ± 0.002°
• γ: 69.34 ± 0.002°
• Cell volume: 810.93 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No