Information card for entry 4316116

Structure parameters

• Formula: C15 H15 N3 S3
• Calculated formula: C15 H15 N3 S3
• SMILES: S(C#N)Cc1c(C)c(CSC#N)c(C)c(CSC#N)c1C
• Title of publication: 1,3,5-Tris(thiocyanatomethyl)mesitylene as a Ligand. Pseudooctahedral Molybdenum, Manganese, and Rhenium Carbonyl Complexes and Copper and Silver Dimers. Copper-Catalyzed Carbene- and Nitrene-Transfer Reactions
• Authors of publication: Héctor Martínez-García; Dolores Morales; Julio Pérez; Marcos Puerto; Daniel Miguel
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 6974 - 6985
• a: 8.808 ± 0.009 Å
• b: 10.401 ± 0.011 Å
• c: 10.617 ± 0.011 Å
• α: 63.225 ± 0.019°
• β: 73.88 ± 0.02°
• γ: 76.59 ± 0.02°
• Cell volume: 827.7 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0754
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No