Information card for entry 4342565

Structure parameters

• Formula: C24 H25 F3 Mo N4 O5 S
• Calculated formula: C24 H25 F3 Mo N4 O5 S
• SMILES: [Mo]1234([NH](c5ccc(cc5)C)C(c5[n]1ccn5C)c1[n]2cccc1)([CH2]=[C]4(C3)C)(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: 14.315 ± 0.005 Å
• b: 11.167 ± 0.003 Å
• c: 16.931 ± 0.006 Å
• α: 90°
• β: 108.88 ± 0.02°
• γ: 90°
• Cell volume: 2560.9 ± 1.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No