Information card for entry 7018034

Structure parameters

• Formula: C44 H53 Mo6 N5 O19
• Calculated formula: C44 H53 Mo6 N5 O19
• 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: 10.7001 ± 0.0005 Å
• b: 15.3922 ± 0.0007 Å
• c: 15.8533 ± 0.0007 Å
• α: 90°
• β: 96.225 ± 0.001°
• γ: 90°
• Cell volume: 2595.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No