Information card for entry 7044221

Structure parameters

• Common name: [Mo(allyl)(triazolateCOOCH3,COOCH3)(bpy)(CO)2]
• Formula: C21 H19 Mo N5 O6
• Calculated formula: C21 H19 Mo N5 O6
• SMILES: [Mo]123(C#[O])(C#[O])(n4nc(c(n4)C(=O)OC)C(=O)OC)([n]4ccccc4c4[n]1cccc4)[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: 11.815 ± 0.008 Å
• b: 9.369 ± 0.006 Å
• c: 20.131 ± 0.014 Å
• α: 90°
• β: 103.28 ± 0.011°
• γ: 90°
• Cell volume: 2169 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0292
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No