Information card for entry 4316120

Structure parameters

• Formula: C17 H15 I3 Mo N2 O3 S2
• Calculated formula: C17 H15 I3 Mo N2 O3 S2
• SMILES: [Mo]1(I)(I)([N]#CSCc2c(c(CI)c(c(CSC#[N]1)c2C)C)C)(C#[O])(C#[O])C#[O]
• 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: 17.6096 ± 0.0004 Å
• b: 9.7609 ± 0.0002 Å
• c: 27.6001 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4744.06 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0648
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No