Information card for entry 1571386

Structure parameters

• Formula: C28.5 H19 Cl F4 Ir N4 O2.5
• Calculated formula: C28.5 H18.9999 Cl0.9999 F4 Ir N4 O2.5
• Title of publication: Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors
• Authors of publication: Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.
• Journal of publication: Crystals
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 281
• a: 20.1167 ± 0.0011 Å
• b: 16.8038 ± 0.001 Å
• c: 17.1342 ± 0.0009 Å
• α: 90°
• β: 107.127 ± 0.002°
• γ: 90°
• Cell volume: 5535.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0504
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No