Information card for entry 1508206

Structure parameters

• Formula: C43 H82 Cl2 F6 Ir2 N4 O6 P4 S2
• Calculated formula: C43 H82 Cl2 F6 Ir2 N4 O6 P4 S2
• SMILES: [Ir]12(#N)[P](C=CN2C=C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-].C(Cl)Cl
• Title of publication: Closed-shell and open-shell square-planar iridium nitrido complexes.
• Authors of publication: Scheibel, Markus G.; Askevold, Bjorn; Heinemann, Frank W.; Reijerse, Edward J.; de Bruin, Bas; Schneider, Sven
• Journal of publication: Nature chemistry
• Year of publication: 2012
• Journal volume: 4
• Journal issue: 7
• Pages of publication: 552 - 558
• a: 15.0826 ± 0.0003 Å
• b: 15.0937 ± 0.0003 Å
• c: 16.1407 ± 0.0004 Å
• α: 62.563 ± 0.001°
• β: 78.977 ± 0.001°
• γ: 62.693 ± 0.001°
• Cell volume: 2896.79 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No