Information card for entry 7120768

Structure parameters

• Formula: C20 H25 Cl Ir N5
• Calculated formula: C20 H25 Cl Ir N5
• SMILES: c1ccnc2c3c([Ir]4567([c]8([c]7([c]6([c]5([c]48C)C)C)C)C)(Cl)[n]12)cnc(n3)N(C)C
• Title of publication: A direct access to heterobimetallic complexes by roll-over cyclometallation
• Authors of publication: Schön, Florian; Leist, Marko; Neuba, Adam; Lang, Johannes; Braun, Carolin; Sun, Yu; Niedner-Schatterburg, Gereon; Braese, Stefan; Thiel, Werner R.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 17.1438 ± 0.0003 Å
• b: 8.2819 ± 0.0001 Å
• c: 15.3025 ± 0.0003 Å
• α: 90°
• β: 107.993 ± 0.002°
• γ: 90°
• Cell volume: 2066.44 ± 0.06 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: 0.0375
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No