Information card for entry 1570301

Structure parameters

• Formula: C64 H50 Ir2 N6 O2
• Calculated formula: C64 H50 Ir2 N6 O2
• SMILES: [Ir]123(Oc4c(c5[n]1c[n]1[Ir]67(Oc8c(c1c5)cccc8)([n]1ccccc1c1c6cc(cc1)C)[n]1ccccc1c1c7cc(cc1)C)cccc4)([n]1ccccc1c1c2cc(cc1)C)[n]1ccccc1c1c3cc(cc1)C
• Title of publication: Thermally activated delayed fluorescence in a deep red dinuclear iridium(iii) complex: a hidden mechanism for short luminescence lifetimes.
• Authors of publication: Pander, Piotr; Zaytsev, Andrey V.; Sil, Amit; Baryshnikov, Glib V.; Siddique, Farhan; Williams, J. A. Gareth; Dias, Fernando B.; Kozhevnikov, Valery N.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 47
• Pages of publication: 13934 - 13943
• a: 30.2193 ± 0.0013 Å
• b: 12.6557 ± 0.0005 Å
• c: 14.4652 ± 0.0006 Å
• α: 90°
• β: 115.12 ± 0.0014°
• γ: 90°
• Cell volume: 5008.9 ± 0.4 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No