Information card for entry 7120766

Structure parameters

• Formula: C22 H28 B Cl F4 Ir N5
• Calculated formula: C22 H28 B Cl F4 Ir N5
• SMILES: c1ccnc2c3ccnc([n]3[Ir]3456([c]7([c]3([c]4([c]5([c]67C)C)C)C)C)([n]12)Cl)N1CCCC1.[B](F)(F)(F)[F-]
• 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: 11.5001 ± 0.0001 Å
• b: 13.0412 ± 0.0002 Å
• c: 15.812 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2371.41 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No