Information card for entry 4078598

Structure parameters

• Formula: C84 H100 Cl14 N4 Rh2
• Calculated formula: C84 H100 Cl14 N4 Rh2
• SMILES: C1(N(c2c3ccc4c5N(c6c(cccc6C(C)C)C(C)C)C(N(c5c5ccc(c3c45)c2N1c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(C)C)=[Rh]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)Cl)c1c(C(C)C)cccc1C(C)C)=[Rh]123([CH]4CC[CH]1=[CH]2CC[CH]3=4)Cl.C(Cl)(Cl)Cl.ClC(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Pyracenebis(imidazolylidene): A New Janus-Type Biscarbene and Its Coordination to Rhodium and Iridium
• Authors of publication: Prades, Amparo; Peris, Eduardo; Alcarazo, Manuel
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 12
• Pages of publication: 4623
• a: 18.8621 ± 0.0004 Å
• b: 13.8228 ± 0.0003 Å
• c: 18.8523 ± 0.0005 Å
• α: 90°
• β: 113.389 ± 0.003°
• γ: 90°
• Cell volume: 4511.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1127
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No