Information card for entry 7001297

Structure parameters

• Formula: C34 H46 Cl2 Ir2 N4
• Calculated formula: C34 H46 Cl2 Ir2 N4
• SMILES: C1(N(C=CN1CC)Cc1cccc(c1)CN1C(N(C=C1)CC)=[Ir]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)Cl)=[Ir]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)Cl
• Title of publication: A new stable CNHC⁁CH⁁CNHCN-heterocyclic dicarbene ligand: its mono- and dinuclear Ir(i) and Ir(i)‒Rh(i) complexes
• Authors of publication: Raynal, Matthieu; Cazin, Catherine S. J.; Vallée, Christophe; Olivier-Bourbigou, Hélène; Braunstein, Pierre
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 19
• Pages of publication: 3824 - 3832
• a: 10.552 ± 0.0008 Å
• b: 11.066 ± 0.0008 Å
• c: 15.087 ± 0.0012 Å
• α: 101.543 ± 0.005°
• β: 98.061 ± 0.004°
• γ: 101.036 ± 0.003°
• Cell volume: 1664.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No