Information card for entry 4070692

Structure parameters

• Formula: C35 H57 B F4 Mo N8
• Calculated formula: C31 H51 B F4 Mo N6
• 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)[cH]1[cH]7[cH]6[cH]5[cH]4[cH]3[cH]21.[B](F)(F)(F)[F-]
• 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: 10.8124 ± 0.001 Å
• b: 31.337 ± 0.003 Å
• c: 12.0187 ± 0.0012 Å
• α: 90°
• β: 107.634 ± 0.003°
• γ: 90°
• Cell volume: 3880.9 ± 0.6 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• 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: 0.0753
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No