Information card for entry 4067490

Structure parameters

• Formula: C12 H13 Br Mo N2 O2
• Calculated formula: C12 H13 Br Mo N2 O2
• SMILES: [Mo]1234(Br)(=C5N(C=CN5C)C)([cH]5[cH]4[cH]3[cH]2[cH]15)(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: 7.7917 ± 0.0004 Å
• b: 11.5324 ± 0.0006 Å
• c: 14.8374 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1333.24 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0212
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections included in the refinement: 0.0478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No