Information card for entry 7033050

Structure parameters

• Formula: C36 H35 Cl2 I Ir N5
• Calculated formula: C36 H35 Cl2 I Ir N5
• SMILES: C12N(C=CN1c1c(cc(cc1)c1cc(c3ccccn3)nc(c1)c1ccccn1)[Ir]1345=2([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)I)C.C(Cl)Cl
• Title of publication: Templating an N-heterocyclic carbene (NHC)-cyclometalated Cp*Ir(III)-based oxidation precatalyst on a pendant coordination platform: assessment of the oxidative behavior via electrochemical, spectroscopic and catalytic probes.
• Authors of publication: Gupta, Suraj K.; Choudhury, Joyanta
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 3
• Pages of publication: 1233 - 1239
• a: 13.0806 ± 0.001 Å
• b: 20.3096 ± 0.0016 Å
• c: 13.8023 ± 0.0011 Å
• α: 90°
• β: 113.754 ± 0.002°
• γ: 90°
• Cell volume: 3356.1 ± 0.5 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0246
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No