Information card for entry 7045452

Structure parameters

• Formula: C33 H33 F6 Ir N P S
• Calculated formula: C33 H33 F6 Ir N P S
• SMILES: [Ir]123456([S](c7ccccc7)CC[N]1=Cc1c7c(cccc67)cc6ccccc16)[c]1(C)[c]3(C)[c]5([c]2(C)[c]41C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Base free N-alkylation of anilines with ArCH₂OH and transfer hydrogenation of aldehydes/ketones catalyzed by the complexes of η⁵-Cp*Ir(iii) with chalcogenated Schiff bases of anthracene-9-carbaldehyde.
• Authors of publication: Dubey, Pooja; Gupta, Sonu; Singh, Ajai K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 11
• Pages of publication: 3764 - 3774
• a: 8.9391 ± 0.0004 Å
• b: 18.8103 ± 0.0008 Å
• c: 9.2977 ± 0.0004 Å
• α: 90°
• β: 105.309 ± 0.001°
• γ: 90°
• Cell volume: 1507.91 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No