Information card for entry 4069494

Structure parameters

• Formula: C38 H54 I2 Ir2 N4
• Calculated formula: C38 H54 I2 Ir2 N4
• SMILES: [Ir]123(=C4N(C=CN4CCCC)c4cc(c(C)cc4C)N4C(=[Ir]567([CH]8=[CH]5CC[CH]6=[CH]7CC8)I)N(C=C4)CCCC)([CH]4=[CH]1CC[CH]2=[CH]3CC4)I
• 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: 13.967 ± 0.0005 Å
• b: 8.6217 ± 0.0003 Å
• c: 16.4429 ± 0.0007 Å
• α: 90°
• β: 90.031 ± 0.002°
• γ: 90°
• Cell volume: 1980.04 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No