Information card for entry 1544708

Structure parameters

• Formula: C35 H28 Cl Ir N6
• Calculated formula: C35 H28 Cl Ir N6
• SMILES: [Ir]123(Cl)([n]4c(n(c5c4cccc5)C)c4c1c(ccc4)c1[n]2c2c(n1C)cccc2)[n]1c(cccc1)c1c3cccc1.N#CC
• Title of publication: Hydricity, electrochemistry, and excited-state chemistry of Ir complexes for CO2 reduction
• Authors of publication: Manbeck, Gerald; Garg, Komal; Shimoda, Tomoe; Szalda, David S.; Ertem, Mehmed Z.; Muckerman, James T.; Fujita, Etsuko
• Journal of publication: Faraday Discuss.
• Year of publication: 2016
• a: 10.1258 ± 0.0006 Å
• b: 23.8593 ± 0.0011 Å
• c: 12.4713 ± 0.0007 Å
• α: 90°
• β: 95.388 ± 0.002°
• γ: 90°
• Cell volume: 2999.7 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.1128
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No