Information card for entry 1549253

Structure parameters

• Common name: MK402
• Formula: C26 H49 F3 Ir N2 O2 P2
• Calculated formula: C26 H49 F3 Ir N2 O2 P2
• SMILES: [Ir]12([P](C=CN2C=C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)=NC(C)(C)C.FC(F)(F)C(=O)[O-]
• Title of publication: An iridium(iii/iv/v) redox series featuring a terminal imido complex with triplet ground state.
• Authors of publication: Kinauer, Markus; Diefenbach, Martin; Bamberger, Heiko; Demeshko, Serhiy; Reijerse, Edward J.; Volkmann, Christian; Würtele, Christian; van Slageren, Joris; de Bruin, Bas; Holthausen, Max C.; Schneider, Sven
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 18
• Pages of publication: 4325 - 4332
• a: 14.6519 ± 0.0006 Å
• b: 15.5746 ± 0.0006 Å
• c: 27.2406 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6216.2 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0362
• Weighted residual factors for all reflections included in the refinement: 0.0386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No