Information card for entry 7705833

Structure parameters

• Formula: C27 H29 Br F Ir N2 O
• Calculated formula: C27 H29 Br F Ir N2 O
• SMILES: [Ir]12345(c6c(ccc(c6)OC)N6C=1N(C=C6)Cc1ccccc1F)(Br)[c]1([c]4([c]3([c]2(C)[c]51C)C)C)C
• Title of publication: A cyclometalated Ir(III)-NHC complex as a recyclable catalyst for acceptorless dehydrogenation of alcohols to carboxylic acids.
• Authors of publication: Borah, Dhrubajit; Saha, Biswajit; Sarma, Bipul; Das, Pankaj
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 46
• Pages of publication: 16866 - 16876
• a: 11.135 ± 0.006 Å
• b: 16.187 ± 0.009 Å
• c: 14.755 ± 0.008 Å
• α: 90°
• β: 107.165 ± 0.008°
• γ: 90°
• Cell volume: 2541 ± 2 ų
• Cell temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1497
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No