Information card for entry 7045453

Structure parameters

• Formula: C33 H33 F6 Ir N P Se
• Calculated formula: C33 H33 F6 Ir N P Se
• SMILES: [Ir]123456([Se](c7ccccc7)CC[N]3=Cc3c7c1cccc7cc1ccccc31)[c]1(C)[c]5([c]2([c]4(C)[c]61C)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: 9.0129 ± 0.0017 Å
• b: 18.866 ± 0.004 Å
• c: 9.4669 ± 0.0019 Å
• α: 90°
• β: 104.644 ± 0.004°
• γ: 90°
• Cell volume: 1557.4 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0554
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No