Information card for entry 1549254

Structure parameters

• Common name: MK461
• Formula: C31 H55 Ir N2 O2 P2
• Calculated formula: C31 H55 Ir N2 O2 P2
• SMILES: [Ir]1234([P](C=CN3C=C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C4)C(C)(C)C)[O]=C(O2)NC(C)(C)C.c1ccccc1
• 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: 11.2846 ± 0.001 Å
• b: 14.9634 ± 0.0013 Å
• c: 19.8058 ± 0.0017 Å
• α: 90°
• β: 92.013 ± 0.003°
• γ: 90°
• Cell volume: 3342.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No