Information card for entry 4070695

Structure parameters

• Formula: C43 H60 B D6 F4 Mo N7 O
• Calculated formula: C43 H66 B F4 Mo N7 O
• SMILES: [Mo]1234567([N](CC[N]1=c1n(c(c(n1C(C)C)C)C)C(C)C)=c1n(c(c(n1C(C)C)C)C)C(C)C)(C1[CH]2=[CH]3[CH]4=[CH]5[CH]6=[CH]71)C#[N]c1c(cccc1C)C.[B](F)(F)(F)[F-].O=C(C)C
• Title of publication: Synthesis and Reactivity of 16-Electron Cycloheptatrienyl-Molybdenum(0) Complexes with Bis(imidazolin-2-imine) Ligands
• Authors of publication: Petrovic, Dejan; Hrib, Cristian G.; Randoll, Sören; Jones, Peter G.; Tamm, Matthias
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 4
• Pages of publication: 778
• a: 15.5178 ± 0.0015 Å
• b: 13.3193 ± 0.0014 Å
• c: 21.697 ± 0.002 Å
• α: 90°
• β: 95.982 ± 0.006°
• γ: 90°
• Cell volume: 4460.1 ± 0.8 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 8
• 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: 0.0481
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No