Information card for entry 4513978

Structure parameters

• Formula: C14 H16 Cl3 Ir N2 O5
• Calculated formula: C14 H16 Cl3 Ir N2 O5
• SMILES: [Ir]1(Cl)(Cl)(Cl)(OC(=O)c2[n]1cccc2)[OH]C.O=C(OC)c1[nH+]cccc1
• Title of publication: Detangling Catalyst Modification Reactions from the Oxygen Evolution Reaction by Online Mass Spectrometry
• Authors of publication: Abril, Paula; del R\?ío, M. Pilar; Tejel, Cristina; Verhoeven, Tiny W. G. M.; Niemantsverdriet, J. W. Hans; Van der Ham, Cornelis J. M.; Kottrup, Konstantin G.; Hetterscheid, Dennis G. H.
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Pages of publication: 7872
• a: 9.1361 ± 0.0019 Å
• b: 10.454 ± 0.002 Å
• c: 10.987 ± 0.002 Å
• α: 109.018 ± 0.003°
• β: 100.334 ± 0.003°
• γ: 109.417 ± 0.003°
• Cell volume: 885.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No