Information card for entry 7045454

Structure parameters

• Formula: C33 H34 Cl F6 Ir N P S
• Calculated formula: C33 H34 Cl F6 Ir N P S
• SMILES: [Ir]12345(Cl)([S](c6ccccc6)CC[N]1=Cc1c6ccccc6cc6c1cccc6)[c]1([c]3([c]2([c]5([c]41C)C)C)C)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: 12.252 ± 0.002 Å
• b: 13.705 ± 0.002 Å
• c: 19.94 ± 0.003 Å
• α: 90°
• β: 105.778 ± 0.004°
• γ: 90°
• Cell volume: 3222 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No