Information card for entry 7056172

Structure parameters

• Formula: C21 H27 Cl2 Ir N4
• Calculated formula: C21 H27 Cl2 Ir N4
• SMILES: c1cccc2c3c(c[nH+]c(n3)N(C)C)[Ir]3456([c]7([c]3([c]4([c]5([c]67C)C)C)C)C)([n]12)Cl.[Cl-]
• 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: 8.153 ± 0.0005 Å
• b: 11.1982 ± 0.001 Å
• c: 14.3416 ± 0.0008 Å
• α: 78.653 ± 0.006°
• β: 84.574 ± 0.005°
• γ: 83.732 ± 0.006°
• Cell volume: 1272.51 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No