Information card for entry 4069492

Structure parameters

• Formula: C22 H29 I Ir N5
• Calculated formula: C22 H29 I Ir N5
• SMILES: [IrH]12(=C3N(c4c2c(ccc4)N2C=1N(C=C2)CCCC)C=CN3CCCC)(I)[N]#CC
• 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: 8.9706 ± 0.0002 Å
• b: 12.6229 ± 0.0003 Å
• c: 21.0073 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2378.76 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No