Information card for entry 4069497

Structure parameters

• Formula: C22 H36 I3 Ir2 N
• Calculated formula: C22 H36 I3 Ir2 N
• SMILES: [Ir]12345([Ir]678([I]1)(I)([CH]2=CN(CC)CC)[CH]1=[CH]6CC[CH]7=[CH]8CC1)(I)[CH]1=[CH]3CC[CH]4=[CH]5CC1
• Title of publication: Reaction Intermediates in the Synthesis of New Hydrido, N-Heterocyclic Dicarbene Iridium(III) Pincer Complexes
• Authors of publication: Raynal, Matthieu; Pattacini, Roberto; Cazin, Catherine S. J.; Vallée, Christophe; Olivier-Bourbigou, Hélène; Braunstein, Pierre
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 14
• Pages of publication: 4028
• a: 17.9761 ± 0.0006 Å
• b: 10.5729 ± 0.0004 Å
• c: 13.5442 ± 0.0004 Å
• α: 90°
• β: 96.217 ± 0.002°
• γ: 90°
• Cell volume: 2559.06 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0794
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No