Information card for entry 7044222

Structure parameters

• Common name: [Mo(allyl)(triazolateCF3,COOEt)(bpy)(CO)2]
• Formula: C21 H18 F3 Mo N5 O4
• Calculated formula: C21 H18 F3 Mo N5 O4
• SMILES: [Mo]123(n4nc(c(n4)C(F)(F)F)C(=O)OCC)([n]4ccccc4c4[n]1cccc4)(C#[O])(C#[O])[CH2]=[CH]2C3
• Title of publication: Catalyst-free room-temperature iClick reaction of molybdenum(II) and tungsten(II) azide complexes with electron-poor alkynes: Structural preferences and kinetic studies
• Authors of publication: Schmid, Paul; Maier, Matthias; Pfeiffer, Hendrik; Belz, Anja; Henry, Lucas; Friedrich, Alexandra; Schönfeld, Fabian; Edkins, Katharina; Schatzschneider, Ulrich
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 10.545 ± 0.002 Å
• b: 10.8506 ± 0.0019 Å
• c: 11.32 ± 0.002 Å
• α: 82.745 ± 0.007°
• β: 63.061 ± 0.008°
• γ: 75.89 ± 0.02°
• Cell volume: 1119.7 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No