Information card for entry 2018719

Structure parameters

• Chemical name: carbonyl(3-oxopenta-1,4-diene-1,5,-diyl)[tris(3,5-dimethyl-1<i>H</i>- pyrazol-1-yl-κ<i>N</i>^2^)methane]iridium(III) trifluoromethanesulfonate
• Formula: C23 H26 F3 Ir N6 O5 S
• Calculated formula: C23 H26 F3 Ir N6 O5 S
• SMILES: [Ir]123([n]4n(C(n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)c(cc4C)C)(C#[O])C=CC(=O)C=C3.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Carbonyl‒carbonyl and carbonyl‒π interactions as directing motifs in the supramolecular structure of carbonyl(3-oxopenta-1,4-diene-1,5-diyl)[tris(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)methane]iridium(III) trifluoromethanesulfonate
• Authors of publication: Hernández-Juárez, Martín; Salazar-Pereda, Veronica; Padilla-Martínez, Itzia I.; García-Báez, Efrén V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: m367 - m369
• a: 13.1441 ± 0.0003 Å
• b: 16.2686 ± 0.0002 Å
• c: 14.0631 ± 0.0003 Å
• α: 90°
• β: 115.506 ± 0.003°
• γ: 90°
• Cell volume: 2714.12 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0515
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes