Information card for entry 4342567

Structure parameters

• Formula: C22 H29 Cl2 F3 Mo N4 O5 S
• Calculated formula: C22 H29 Cl2 F3 Mo N4 O5 S
• SMILES: [Mo]1234([NH](C(c5[n]1cccc5)c1[n]2ccn1C)C(C)(C)C)([C](=[CH2]3)(C4)C)(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F.ClCCl
• 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: 7.9526 ± 0.0003 Å
• b: 12.9341 ± 0.0005 Å
• c: 14.3734 ± 0.0005 Å
• α: 76.75 ± 0.003°
• β: 87.895 ± 0.003°
• γ: 76.286 ± 0.003°
• Cell volume: 1397.82 ± 0.09 ų
• Cell temperature: 152 ± 4 K
• Ambient diffraction temperature: 152 ± 4 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No