Information card for entry 4346081

Structure parameters

• Formula: C36 H42 I Ir N4 O
• Calculated formula: C36 H42 I Ir N4 O
• SMILES: [Ir]123(I)(=C4N(c5c(N4CCCC)cc4nc6c(nc4c5)c4c5c(cccc65)ccc4)CCCC)[CH]4CC[CH]1=[CH]3CC[CH]2=4.OC
• 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: 14.6533 ± 0.0005 Å
• b: 11.2029 ± 0.0004 Å
• c: 19.8539 ± 0.0007 Å
• α: 90°
• β: 92.917 ± 0.003°
• γ: 90°
• Cell volume: 3255 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No