Information card for entry 7229860

Structure parameters

• Common name: IrBz
• Chemical name: '(pentamethylcyclopentadienyl)Iridium(bibenzimidazole)(chloride)chlorido'
• Formula: C26 H27 Cl8 Ir N4
• Calculated formula: C26 H27 Cl8 Ir N4
• SMILES: [Ir]12345(Cl)([c]6([c]3([c]1([c]5(C)[c]46C)C)C)C)[n]1c([nH]c3c1cccc3)c1[nH]c3c([n]21)cccc3.[Cl-].ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Catalytic reactivity of an iridium complex with a proton responsive N-donor ligand in CO2 hydrogenation to formate
• Authors of publication: Gunasekar, Gunniya Hariyanandam; Yoon, Yeahsel; Baek, Il-hyun; Yoon, Sungho
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 1346
• a: 8.3668 ± 0.0004 Å
• b: 12.3575 ± 0.0005 Å
• c: 30.7228 ± 0.0013 Å
• α: 90°
• β: 90.524 ± 0.001°
• γ: 90°
• Cell volume: 3176.4 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0269
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No