Information card for entry 7056178

Structure parameters

• Formula: C19 H22 B Cl F4 Ir N3
• Calculated formula: C19 H22 B Cl F4 Ir N3
• SMILES: c1cccc2c3ccnc[n]3[Ir]3456([c]7([c]3([c]4([c]5([c]67C)C)C)C)C)([n]12)Cl.[B](F)(F)(F)[F-]
• Title of publication: Gas-phase reactivity of Cp* Group IX metal complexes bearing aromatic N,N’-chelating ligands
• Authors of publication: Kerner, Christian; Neu, Jens P.; Gaffga, Maximilian; Lang, Johannes; Oelkers, Benjamin; Sun, Yu; Niedner-Schatterburg, Gereon; Thiel, Werner R.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 15
• Pages of publication: 6995 - 7006
• a: 8.5377 ± 0.0002 Å
• b: 21.2436 ± 0.0004 Å
• c: 11.3841 ± 0.0002 Å
• α: 90°
• β: 94.301 ± 0.002°
• γ: 90°
• Cell volume: 2058.94 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No