Information card for entry 4067677

Structure parameters

• Chemical name: PhCH2N(CH2CH2N(Ts)H)2
• Formula: C25 H31 N3 O4 S2
• Calculated formula: C25 H31 N3 O4 S2
• SMILES: N(Cc1ccccc1)(CCNS(=O)(=O)c1ccc(cc1)C)CCNS(=O)(=O)c1ccc(cc1)C
• Title of publication: Sulfonamide-Supported Aluminum Catalysts for the Ring-Opening Polymerization ofrac-Lactide
• Authors of publication: Schwarz, Andrew D.; Chu, Zengyong; Mountford, Philip
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 5
• Pages of publication: 1246
• a: 11.8932 ± 0.0002 Å
• b: 10.8548 ± 0.0003 Å
• c: 19.8155 ± 0.0005 Å
• α: 90°
• β: 97.2262 ± 0.0014°
• γ: 90°
• Cell volume: 2537.83 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0559
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for all reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections included in the refinement: 0.0404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0756
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No