Information card for entry 4064617

Structure parameters

• Formula: C48 H53 Cl3 Cu F3 N2 O5 P2 S3
• Calculated formula: C48 H53 Cl3 Cu F3 N2 O5 P2 S3
• SMILES: [Cu]12([P](N(S(=[O]1)C(C)(C)C)Cc1ccccc1)(c1ccccc1)c1ccccc1)[P](N(S(=[O]2)C(C)(C)C)Cc1ccccc1)(c1ccccc1)c1ccccc1.S(=O)(=O)(C(F)(F)F)[O-].ClC(Cl)Cl
• 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: 11.0853 ± 0.0006 Å
• b: 17.8036 ± 0.0011 Å
• c: 26.0621 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5143.6 ± 0.5 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: 0.0629
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No