Information card for entry 4081820

Structure parameters

• Common name: Molybdenum-NHC complex
• Formula: C22 H16 Mo N2 O5 S2
• Calculated formula: C22 H16 Mo N2 O5 S2
• SMILES: C1(=[Mo](C#[O])(C#[O])(C#[O])(C#[O])C#[O])N(C(=C(N1C)Sc1ccccc1)Sc1ccccc1)C
• Title of publication: Backbone Thio-Functionalized Imidazol-2-ylidene‒Metal Complexes: Synthesis, Structure, Electronic Properties, and Catalytic Activity
• Authors of publication: Karthik, Vedhagiri; Bhat, Irshad Ahmad; Anantharaman, Ganapathi
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 23
• Pages of publication: 7006
• a: 9.5532 ± 0.0007 Å
• b: 11.5477 ± 0.0008 Å
• c: 12.3547 ± 0.0009 Å
• α: 109.09 ± 0.001°
• β: 98.771 ± 0.001°
• γ: 112.96 ± 0.001°
• Cell volume: 1122.84 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0463
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No