Information card for entry 4087872

Structure parameters

• Formula: C21 H21 Cl2 N2 O P S
• Calculated formula: C21 H21 Cl2 N2 O P S
• SMILES: S=P(c1cc(NC(=O)N)ccc1)(c1c(C)cccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Highly Enantioselective Pd-Catalyzed Synthesis of P-Stereogenic Supramolecular Phosphines, Self-Assembly, and Implication
• Authors of publication: Koshti, Vijay S.; Mote, Nilesh R.; Gonnade, Rajesh G.; Chikkali, Samir H.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 20
• Pages of publication: 4802
• a: 15.1568 ± 0.0003 Å
• b: 9.2688 ± 0.0002 Å
• c: 15.4616 ± 0.0004 Å
• α: 90°
• β: 99.887 ± 0.001°
• γ: 90°
• Cell volume: 2139.87 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No