Information card for entry 4067491

Structure parameters

• Formula: C16 H21 Br Mo N2 O2
• Calculated formula: C15.904 H21 Br1.096 Mo N2 O1.904
• SMILES: C(#[O])[Mo]1234(Br)(=C5N(C=CN5CCC)CCC)(C#[O])[cH]5[cH]2[cH]4[cH]3[cH]15
• 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: 15.2517 ± 0.0006 Å
• b: 7.853 ± 0.0003 Å
• c: 15.3594 ± 0.0006 Å
• α: 90°
• β: 106.746 ± 0.001°
• γ: 90°
• Cell volume: 1761.6 ± 0.12 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No