Information card for entry 4081605

Structure parameters

• Formula: C31 H46 Cl4 Ir2 N4
• Calculated formula: C31 H46 Cl4 Ir2 N4
• SMILES: Cl[Ir]1234(Cl)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)=C1N(C)C=CN1CCCN1C=CN(C)C1=[Ir]1234(Cl)(Cl)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C
• Title of publication: Probing the Viability of Oxo-Coupling Pathways in Iridium-Catalyzed Oxygen Evolution
• Authors of publication: Graeupner, Jonathan; Hintermair, Ulrich; Huang, Daria L.; Thomsen, Julianne M.; Takase, Mike; Campos, Jesús; Hashmi, Sara M.; Elimelech, Menachem; Brudvig, Gary W.; Crabtree, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 19
• Pages of publication: 5384
• a: 13.737 ± 0.001 Å
• b: 27.7855 ± 0.0006 Å
• c: 8.8023 ± 0.0002 Å
• α: 90°
• β: 91.452 ± 0.006°
• γ: 90°
• Cell volume: 3358.7 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• 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: 0.0537
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No