Information card for entry 4085232

Structure parameters

• Formula: C57 H56 B Ir N6
• Calculated formula: C57 H56 B Ir N6
• SMILES: [Ir]12345(N6C(=Nc7[n]1c(ccc7)C)c1c(C6=Nc6nc(ccc6)C)cccc1)([N]#CCC)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Iridium Half-Sandwich Complexes with Di- and Tridentate Bis(pyridylimino)isoindolato Ligands: Stoichiometric and Catalytic Reactivity
• Authors of publication: Müller, Astrid L.; Bleith, Tim; Roth, Torsten; Wadepohl, Hubert; Gade, Lutz H.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2326
• a: 11.9752 ± 0.0004 Å
• b: 13.473 ± 0.0007 Å
• c: 16.3477 ± 0.0005 Å
• α: 70.497 ± 0.004°
• β: 82.773 ± 0.003°
• γ: 68.559 ± 0.004°
• Cell volume: 2314.15 ± 0.18 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 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: 0.036
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No