Information card for entry 7038060

Structure parameters

• Formula: C68 H58 Ir2 N4 O4
• Calculated formula: C68 H58 Ir2 N4 O4
• SMILES: [Ir]1234([n]5ccccc5c5ccccc15)([n]1ccccc1c1ccccc21)[C](#[C]1c2cc(OC)ccc2)[Ir]125([n]1ccccc1c1ccccc51)([n]1ccccc1c1ccccc21)[C]3#[C]4c1cc(OC)ccc1.O=C(C)C.O=C(C)C
• Title of publication: Alkynyl bridged cyclometalated Ir2M2 clusters: impact of the heterometal in the photo- and electro-luminescence properties.
• Authors of publication: Fernández-Cestau, Julio; Giménez, Nora; Lalinde, Elena; Montaño, Patricia; Moreno, M. Teresa; Sánchez, Sergio; Weber, Michael D.; Costa, Rubén D
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 8
• Pages of publication: 3251 - 3255
• a: 14.843 ± 0.0004 Å
• b: 26.486 ± 0.0007 Å
• c: 27.973 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10997.1 ± 0.5 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d 2 d
• Hall space group symbol: F -2d -2d
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.0503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No