Information card for entry 4346080

Structure parameters

• Formula: C39 H40 I Ir N4
• Calculated formula: C39 H40 I Ir N4
• SMILES: [Ir]123(I)([CH]4=[CH]3CC[CH]2=[CH]1CC4)=C1N(CCCC)c2cc3nc4c5c6c(ccc7c6c(c4nc3cc2N1CCCC)ccc7)ccc5
• Title of publication: Postmodification of the electronic properties by addition of π-stacking additives in N-heterocyclic carbene complexes with extended polyaromatic systems.
• Authors of publication: Valdés, Hugo; Poyatos, Macarena; Peris, Eduardo
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 3654 - 3659
• a: 10.7342 ± 0.0003 Å
• b: 11.9737 ± 0.0005 Å
• c: 13.7298 ± 0.0006 Å
• α: 82.045 ± 0.004°
• β: 70.514 ± 0.003°
• γ: 79.321 ± 0.003°
• Cell volume: 1629.18 ± 0.11 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0436
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0562
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No