Information card for entry 4082532

Structure parameters

• Formula: C43 H53 Br F6 Ir N2 P Ru
• Calculated formula: C43 H53 Br F6 Ir N2 P Ru
• SMILES: [Ir]123(Br)([CH]4=[CH]3CC[CH]2=[CH]1CC4)=C1N(C2=C(N1CCCC)[c]13[c]45[Ru]6789%10%11%121([cH]([c]57ccc1c4c2ccc1)[cH]8[cH]36)[c]1([c]9([c]%11([c]%12([c]%101C)C)C)C)C)CCCC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A Pyrene-Based N-Heterocyclic Carbene: Study of Its Coordination Chemistry and Stereoelectronic Properties
• Authors of publication: Valdés, Hugo; Poyatos, Macarena; Peris, Eduardo
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 1
• Pages of publication: 394
• a: 11.898 ± 0.0003 Å
• b: 12.2223 ± 0.0004 Å
• c: 17.226 ± 0.0004 Å
• α: 96.493 ± 0.003°
• β: 101.866 ± 0.002°
• γ: 118.496 ± 0.003°
• Cell volume: 2088.54 ± 0.13 ų
• Cell temperature: 200.1 ± 0.2 K
• Ambient diffraction temperature: 200.1 ± 0.2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No