Information card for entry 7119685

Structure parameters

• Formula: C62.67 H50.33 Ir N6 O0.67
• Calculated formula: C62.6667 H50.3333 Ir N6 O0.666667
• SMILES: [Ir]123(=C4N(c5ccccc5N4c4c1cccc4)Cc1ccccc1)(=C1N(c4ccccc4N1c1c2cccc1)Cc1ccccc1)=C1N(c2ccccc2N1c1c3cccc1)Cc1ccccc1.O1CCCC1
• Title of publication: Twist it! The acid-dependent isomerization of homoleptic carbenic iridium(iii) complexes.
• Authors of publication: Osiak, Jaroslaw G.; Setzer, Tobias; Jones, Peter G.; Lennartz, Christian; Dreuw, Andreas; Kowalsky, Wolfgang; Johannes, Hans-Hermann
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 23
• Pages of publication: 3295 - 3298
• a: 13.7534 ± 0.0004 Å
• b: 19.6098 ± 0.0006 Å
• c: 27.014 ± 0.0005 Å
• α: 95.925 ± 0.002°
• β: 93.542 ± 0.002°
• γ: 94.992 ± 0.003°
• Cell volume: 7200.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0626
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No