Information card for entry 4067488

Structure parameters

• Formula: C24 H21 Cl Mo N2 O2
• Calculated formula: C24 H21 Cl Mo N2 O2
• SMILES: [Mo]1234(Cl)(=C5N(C=CN5Cc5ccccc5)Cc5ccccc5)([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])C#[O]
• Title of publication: Cyclopentadienyl Molybdenum(II/VI) N-Heterocyclic Carbene Complexes: Synthesis, Structure, and Reactivity under Oxidative Conditions
• Authors of publication: Li, Shenyu; Kee, Choon Wee; Huang, Kuo-Wei; Hor, T. S. Andy; Zhao, Jin
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 8
• Pages of publication: 1924
• a: 8.3736 ± 0.0015 Å
• b: 11.306 ± 0.002 Å
• c: 12.541 ± 0.002 Å
• α: 77.76 ± 0.004°
• β: 75.775 ± 0.004°
• γ: 76.807 ± 0.004°
• Cell volume: 1105.1 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0574
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No