Information card for entry 4087426

Structure parameters

• Formula: C68 H58 Ir2 N4 O2
• Calculated formula: C68 H58 Ir2 N4 O2
• SMILES: [Ir]1234([n]5ccccc5c5ccccc35)([n]3ccccc3c3ccccc43)[C]3[Ir]45([n]6ccccc6c6ccccc46)([n]4ccccc4c4ccccc54)([C]#3c3ccc(cc3)C)[C]1#[C]2c1ccc(cc1)C.O=C(C)C.O=C(C)C
• Title of publication: Synthesis, Characterization, and Properties of Doubly Alkynyl Bridging Dinuclear Cyclometalated Iridium(III) Complexes
• Authors of publication: Fernández-Cestau, Julio; Giménez, Nora; Lalinde, Elena; Montaño, Patricia; Moreno, M. Teresa; Sánchez, Sergio
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 9
• Pages of publication: 1766
• a: 13.1506 ± 0.0002 Å
• b: 10.1361 ± 0.0001 Å
• c: 41.1377 ± 0.0006 Å
• α: 90°
• β: 98.464 ± 0.001°
• γ: 90°
• Cell volume: 5423.76 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No