Information card for entry 4064218

Structure parameters

• Formula: C58 H52 B F24 N4 O4 Re
• Calculated formula: C58 H52 B F24 N4 O4 Re
• SMILES: [Re](C#[O])(C#[O])(C#[O])(C#[O])(=C1N(C(=C(N1C(C)C)C)C)C(C)C)=C1N(C(=C(N1C(C)C)C)C)C(C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Neutral and Cationic Mono- and Bis-N-heterocyclic Carbene Complexes Derived From Manganese and Rhenium Carbonyl Precursors
• Authors of publication: Martin, Thomas A.; Ellul, Charles E.; Mahon, Mary F.; Warren, Mark E.; Allan, David; Whittlesey, Michael K.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 8
• Pages of publication: 2200
• a: 17.507 ± 0.0002 Å
• b: 20.006 ± 0.0002 Å
• c: 35.908 ± 0.0004 Å
• α: 90°
• β: 95.892 ± 0.001°
• γ: 90°
• Cell volume: 12510.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No