Information card for entry 7018035

Structure parameters

• Formula: C26 H24 B F4 Mo N3 O2
• Calculated formula: C26 H24 B F4 Mo N3 O2
• SMILES: [Mo]1234([N]#CC)([cH]5[cH]1[cH]2[cH]3[cH]45)(=C1N(C=CN1Cc1ccccc1)Cc1ccccc1)(C#[O])C#[O].[B](F)(F)(F)[F-]
• Title of publication: First crystallographic elucidation of a high-valent molybdenum oxo N-heterocyclic carbene complex [CpMo(VI)O(2)(IBz)](2)[Mo(6)O(19)].
• Authors of publication: Li, Shenyu; Wang, Zhe; Hor, T. S. Andy; Zhao, Jin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 5
• Pages of publication: 1454 - 1456
• a: 9.8246 ± 0.0012 Å
• b: 11.9309 ± 0.0015 Å
• c: 22.99 ± 0.003 Å
• α: 77.187 ± 0.002°
• β: 83.435 ± 0.002°
• γ: 76.056 ± 0.002°
• Cell volume: 2545 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0843
• 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