Information card for entry 4064616

Structure parameters

• Formula: C46 H52 B F4 Ir N2 O2 P2 S2
• Calculated formula: C46 H52 B F4 Ir N2 O2 P2 S2
• SMILES: [Ir]12([P](N([S@]1(=O)C(C)(C)C)Cc1ccccc1)(c1ccccc1)c1ccccc1)[P](N([S@]2(=O)C(C)(C)C)Cc1ccccc1)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: N-Benzyl-N-phosphino-tert-butylsulfinamide and Its Coordination Modes with Ir(I), Cu(I), Pd(II), and Pt(II): P,S or P,O?
• Authors of publication: Achard, Thierry; Benet-Buchholz, Jordi; Escudero-Adán, Eduardo C.; Riera, Antoni; Verdaguer, Xavier
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 11
• Pages of publication: 3119
• a: 16.314 ± 0.0004 Å
• b: 16.3154 ± 0.0004 Å
• c: 17.0564 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4539.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No