Information card for entry 7152410

Structure parameters

• Formula: C30 H33 N P2 S
• Calculated formula: C30 H33 N P2 S
• SMILES: P(N(C(C)C)C(C)C)(=S)(c1ccccc1)c1c(P(c2ccccc2)c2ccccc2)cccc1
• Title of publication: Transformations of diphenylphosphinothioic acid tertiary amides mediated by directed ortho metallation.
• Authors of publication: El Hajjouji, Hajar; Belmonte, Eva; García-López, Jesús; Fernández, Ignacio; Iglesias, María José; Roces, Laura; García-Granda, Santiago; El Laghdach, Anas; López Ortiz, Fernando
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 29
• Pages of publication: 5647 - 5658
• a: 13.63 ± 0.0005 Å
• b: 10.2681 ± 0.0003 Å
• c: 22.3237 ± 0.0006 Å
• α: 90°
• β: 119.548 ± 0.002°
• γ: 90°
• Cell volume: 2717.96 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0443
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No