Information card for entry 4342563

Structure parameters

• Formula: C25 H27 F3 Mo N4 O5 S
• Calculated formula: C25 H27 F3 Mo N4 O5 S
• SMILES: [Mo]123([n]4c(C=[N]1c1cc(cc(c1)C)C)cccc4)([n]1cn(cc1)C)([C](=[CH2]2)(C)C3)(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Influence of the N-N Coligand: C-C Coupling Instead of Formation of Imidazol-2-yl Complexes at {Mo(η(3)-allyl)(CO)2} Fragments. Theoretical and Experimental Studies.
• Authors of publication: Cebollada, Andrea; Viguri, Maialen Espinal; Pérez, Julio; Díaz, Jesús; López, Ramón; Riera, Lucía
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 2580 - 2590
• a: 10.89 ± 0.005 Å
• b: 17.561 ± 0.005 Å
• c: 14.168 ± 0.005 Å
• α: 90°
• β: 93.464 ± 0.004°
• γ: 90°
• Cell volume: 2704.5 ± 1.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0344
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No