Information card for entry 4087514

Structure parameters

• Formula: C70 H86 I2 Ir2 N8
• Calculated formula: C70 H86 I2 Ir2 N8
• SMILES: [Ir]123(I)([CH]4=[CH]3CC[CH]1=[CH]2CC4)=C1N(c2c(N1CCCC)cc1nc3c(nc1c2)c1c2c4c3cc(cc4c3nc4cc5N(C(=[Ir]678(I)[CH]9=[CH]6CC[CH]8=[CH]7CC9)N(c5cc4nc3c2cc(c1)C(C)(C)C)CCCC)CCCC)C(C)(C)C)CCCC
• Title of publication: A Nanosized Janus Bis-N-heterocyclic Carbene Ligand Based on a Quinoxalinophenanthrophenazine Core, and Its Coordination to Iridium
• Authors of publication: Valdés, Hugo; Poyatos, Macarena; Peris, Eduardo
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 9
• Pages of publication: 1725
• a: 14.4466 ± 0.0005 Å
• b: 14.9597 ± 0.0009 Å
• c: 20.865 ± 0.0007 Å
• α: 82.666 ± 0.004°
• β: 86.835 ± 0.003°
• γ: 62.527 ± 0.005°
• Cell volume: 3968 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1207
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1923
• Weighted residual factors for all reflections included in the refinement: 0.2332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No